Name: methyl 2-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrimidine-4-carboxylate
SMILES:
COC1=C(C=C(C=C1)Cl)N2CCN(CC2)CCCNC3=NC=CC(=N3)C(=O)OCMolecular Processing
Molecular formula
C20H26ClN5O3
Molecular weight
419.91
Exact mass
419.1724
XLogP
2.55
TPSA
79.82
H-bond donors
1
H-bond acceptors
8
Rotatable bonds
8
Heavy atoms
29
Rings
3
Aromatic rings
2
Saturated rings
1
Aliphatic rings
1
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
9
Covalent units
1
Fraction Csp3
0.45
Molar refractivity
113.14
Supplementary Information
InChIKey: TVSHRLLTFLWRKA-UHFFFAOYSA-N
Synonyme
SCHEMBL9317007TVSHRLLTFLWRKA-UHFFFAOYSA-Nmethyl 2-[[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]amino]-pyrimidine-4-carboxylate
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