(4S)-4-(2,5-dimethoxyphenyl)-N-(4-ethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

C28H28N4O3 — CID 92707227

IUPAC(4S)-4-(2,5-dimethoxyphenyl)-N-(4-ethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCCc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C28H28N4O3/c1-5-18-10-12-19(13-11-18)30-27(33)25-17(2)29-28-31-22-8-6-7-9-23(22)32(28)26(25)21-16-20(34-3)14-15-24(21)35-4/h6-16,26H,5H2,1-4H3,(H,29,31)(H,30,33)/t26-/m0/s1
InChIKeyCLCXASKMAGHQOC-SANMLTNESA-N
MW468.56 g/mol
LogP5.54
Rot. Bonds6

About (4S)-4-(2,5-dimethoxyphenyl)-N-(4-ethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

(4S)-4-(2,5-dimethoxyphenyl)-N-(4-ethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (PubChem CID 92707227) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is (4S)-4-(2,5-dimethoxyphenyl)-N-(4-ethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name(4S)-4-(2,5-dimethoxyphenyl)-N-(4-ethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
PubChem CID92707227
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name(4S)-4-(2,5-dimethoxyphenyl)-N-(4-ethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCCc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C28H28N4O3/c1-5-18-10-12-19(13-11-18)30-27(33)25-17(2)29-28-31-22-8-6-7-9-23(22)32(28)26(25)21-16-20(34-3)14-15-24(21)35-4/h6-16,26H,5H2,1-4H3,(H,29,31)(H,30,33)/t26-/m0/s1
InChIKeyCLCXASKMAGHQOC-SANMLTNESA-N
XLogP5.54
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-N-(4-ethylphenyl)-4-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92707214
(4R)-4-(2-hydroxyphenyl)-N-(4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 26182358
(4R)-N-(4-methoxyphenyl)-2-methyl-4-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 41002343
(4R)-4-(2,3-dimethoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 41339809
(4R)-4-(3,4-dimethoxyphenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 41002168
4-(2-chlorophenyl)-N-(4-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 15991993
methyl (4S)-2-methyl-4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7336824
ethyl (4S)-2-methyl-4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7306267
(4S)-4-(4-ethoxyphenyl)-2-methyl-N-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92698663
(4R)-N-(2-methoxyphenyl)-4-(4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 51407034
(4S)-4-(2-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 51407050
(4S)-2-methyl-N,4-diphenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7307460

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,5-dimethoxyphenyl)-N-(4-ethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of (4S)-4-(2,5-dimethoxyphenyl)-N-(4-ethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (CID 92707227) is (4S)-4-(2,5-dimethoxyphenyl)-N-(4-ethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for (4S)-4-(2,5-dimethoxyphenyl)-N-(4-ethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for (4S)-4-(2,5-dimethoxyphenyl)-N-(4-ethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is CCc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2cc(OC)ccc2OC)cc1.
What is the InChIKey of (4S)-4-(2,5-dimethoxyphenyl)-N-(4-ethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is CLCXASKMAGHQOC-SANMLTNESA-N. The full InChI is InChI=1S/C28H28N4O3/c1-5-18-10-12-19(13-11-18)30-27(33)25-17(2)29-28-31-22-8-6-7-9-23(22)32(28)26(25)21-16-20(34-3)14-15-24(21)35-4/h6-16,26H,5H2,1-4H3,(H,29,31)(H,30,33)/t26-/m0/s1.
What are the key properties of (4S)-4-(2,5-dimethoxyphenyl)-N-(4-ethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
(4S)-4-(2,5-dimethoxyphenyl)-N-(4-ethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,5-dimethoxyphenyl)-N-(4-ethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 92707227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).