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

C25H21FN4O — CID 7343044

IUPAC(4S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(C)cc2)n2c(nc3ccccc32)N1
InChIInChI=1S/C25H21FN4O/c1-15-7-9-17(10-8-15)23-22(24(31)28-19-13-11-18(26)12-14-19)16(2)27-25-29-20-5-3-4-6-21(20)30(23)25/h3-14,23H,1-2H3,(H,27,29)(H,28,31)/t23-/m0/s1
InChIKeyZGAPYHXAIPPAKC-QHCPKHFHSA-N
MW412.47 g/mol
LogP5.41
Rot. Bonds3

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

(4S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (PubChem CID 7343044) has the molecular formula C25H21FN4O and a molecular weight of 412.47 g/mol. Its IUPAC name is (4S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name(4S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
PubChem CID7343044
Molecular FormulaC25H21FN4O
Molecular Weight412.47 g/mol
Exact Mass412.17
IUPAC Name(4S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(C)cc2)n2c(nc3ccccc32)N1
InChIInChI=1S/C25H21FN4O/c1-15-7-9-17(10-8-15)23-22(24(31)28-19-13-11-18(26)12-14-19)16(2)27-25-29-20-5-3-4-6-21(20)30(23)25/h3-14,23H,1-2H3,(H,27,29)(H,28,31)/t23-/m0/s1
InChIKeyZGAPYHXAIPPAKC-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

N-(4-fluorophenyl)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 17121269
2-methyl-4-(4-methylphenyl)-N-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 4689065
(4S)-2-methyl-N,4-diphenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7307460
(4R)-4-(3,4-dimethoxyphenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 41002168
(4S)-4-(4-ethoxyphenyl)-2-methyl-N-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92698663
(4S)-4-(4-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7343055
(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)-4-(3-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92707167
methyl 4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 3157892
methyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 1093125
methyl 2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4893827

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of (4S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (CID 7343044) is (4S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for (4S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for (4S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(C)cc2)n2c(nc3ccccc32)N1.
What is the InChIKey of (4S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is ZGAPYHXAIPPAKC-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H21FN4O/c1-15-7-9-17(10-8-15)23-22(24(31)28-19-13-11-18(26)12-14-19)16(2)27-25-29-20-5-3-4-6-21(20)30(23)25/h3-14,23H,1-2H3,(H,27,29)(H,28,31)/t23-/m0/s1.
What are the key properties of (4S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
(4S)-N-(4-fluorophenyl)-2-methyl-4-(4-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)-N-(4-fluorophenyl)-2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 7343044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).