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

C25H21FN4O — CID 7343055

IUPAC(4S)-4-(4-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(F)cc2)n2c(nc3ccccc32)N1
InChIInChI=1S/C25H21FN4O/c1-15-7-3-4-8-19(15)28-24(31)22-16(2)27-25-29-20-9-5-6-10-21(20)30(25)23(22)17-11-13-18(26)14-12-17/h3-14,23H,1-2H3,(H,27,29)(H,28,31)/t23-/m0/s1
InChIKeyIKYBHDSMXDJIPD-QHCPKHFHSA-N
MW412.47 g/mol
LogP5.41
Rot. Bonds3

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

(4S)-4-(4-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (PubChem CID 7343055) has the molecular formula C25H21FN4O and a molecular weight of 412.47 g/mol. Its IUPAC name is (4S)-4-(4-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name(4S)-4-(4-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
PubChem CID7343055
Molecular FormulaC25H21FN4O
Molecular Weight412.47 g/mol
Exact Mass412.17
IUPAC Name(4S)-4-(4-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(F)cc2)n2c(nc3ccccc32)N1
InChIInChI=1S/C25H21FN4O/c1-15-7-3-4-8-19(15)28-24(31)22-16(2)27-25-29-20-9-5-6-10-21(20)30(25)23(22)17-11-13-18(26)14-12-17/h3-14,23H,1-2H3,(H,27,29)(H,28,31)/t23-/m0/s1
InChIKeyIKYBHDSMXDJIPD-QHCPKHFHSA-N
XLogP5.41
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.47
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
methyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 1093125
methyl 4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 3157892
(4R)-N-(2-methoxyphenyl)-4-(4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 51407034
(4R)-4-(2-chlorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 41002189
(4R)-N-(2-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92709921
(4R)-N-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 25287190
(4S)-4-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 40857550
(4S)-2-methyl-N,4-diphenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7307460
(4S)-N-(2-ethoxyphenyl)-2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92709934
2-methoxyethyl (4R)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7339158

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of (4S)-4-(4-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (CID 7343055) is (4S)-4-(4-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for (4S)-4-(4-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for (4S)-4-(4-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(F)cc2)n2c(nc3ccccc32)N1.
What is the InChIKey of (4S)-4-(4-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is IKYBHDSMXDJIPD-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H21FN4O/c1-15-7-3-4-8-19(15)28-24(31)22-16(2)27-25-29-20-9-5-6-10-21(20)30(25)23(22)17-11-13-18(26)14-12-17/h3-14,23H,1-2H3,(H,27,29)(H,28,31)/t23-/m0/s1.
What are the key properties of (4S)-4-(4-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
(4S)-4-(4-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 412.47 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 7343055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).