(4S)-4-(3-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

C24H18ClFN4O — CID 92707167

IUPAC(4S)-4-(3-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccc(Cl)c2)n2c(nc3ccccc32)N1
InChIInChI=1S/C24H18ClFN4O/c1-14-21(23(31)28-18-11-9-17(26)10-12-18)22(15-5-4-6-16(25)13-15)30-20-8-3-2-7-19(20)29-24(30)27-14/h2-13,22H,1H3,(H,27,29)(H,28,31)/t22-/m0/s1
InChIKeyFDIHJOXYGLMISI-QFIPXVFZSA-N
MW432.89 g/mol
LogP5.76
Rot. Bonds3

About (4S)-4-(3-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

(4S)-4-(3-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (PubChem CID 92707167) has the molecular formula C24H18ClFN4O and a molecular weight of 432.89 g/mol. Its IUPAC name is (4S)-4-(3-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name(4S)-4-(3-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
PubChem CID92707167
Molecular FormulaC24H18ClFN4O
Molecular Weight432.89 g/mol
Exact Mass432.12
IUPAC Name(4S)-4-(3-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccc(Cl)c2)n2c(nc3ccccc32)N1
InChIInChI=1S/C24H18ClFN4O/c1-14-21(23(31)28-18-11-9-17(26)10-12-18)22(15-5-4-6-16(25)13-15)30-20-8-3-2-7-19(20)29-24(30)27-14/h2-13,22H,1H3,(H,27,29)(H,28,31)/t22-/m0/s1
InChIKeyFDIHJOXYGLMISI-QFIPXVFZSA-N
XLogP5.76
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.89
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-N-(3-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92707270
(4S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7343044
N-(4-fluorophenyl)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 17121269
(4R)-4-(3,4-dimethoxyphenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 41002168
(4R)-N-(4-chlorophenyl)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 29157595
N-(4-chlorophenyl)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 17035577
(4S)-2-methyl-N,4-diphenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7307460
(4S)-4-(3-hydroxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7342944
(4S)-N-(3-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92707285
4-(2-chlorophenyl)-N-(4-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 15991993
(4R)-4-(2-chloro-5-nitrophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92707173
(4R)-N-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92698710

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of (4S)-4-(3-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (CID 92707167) is (4S)-4-(3-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for (4S)-4-(3-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for (4S)-4-(3-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccc(Cl)c2)n2c(nc3ccccc32)N1.
What is the InChIKey of (4S)-4-(3-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is FDIHJOXYGLMISI-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H18ClFN4O/c1-14-21(23(31)28-18-11-9-17(26)10-12-18)22(15-5-4-6-16(25)13-15)30-20-8-3-2-7-19(20)29-24(30)27-14/h2-13,22H,1H3,(H,27,29)(H,28,31)/t22-/m0/s1.
What are the key properties of (4S)-4-(3-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
(4S)-4-(3-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 432.89 g/mol, XLogP of 5.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 92707167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).