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

C27H26N4O3 — CID 51407050

IUPAC(4S)-4-(2-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCCOc1ccccc1[C@H]1C(C(=O)Nc2ccccc2OC)=C(C)Nc2nc3ccccc3n21
InChIInChI=1S/C27H26N4O3/c1-4-34-22-15-9-5-11-18(22)25-24(26(32)29-20-13-7-10-16-23(20)33-3)17(2)28-27-30-19-12-6-8-14-21(19)31(25)27/h5-16,25H,4H2,1-3H3,(H,28,30)(H,29,32)/t25-/m0/s1
InChIKeyPWZOAKPGSJHZGS-VWLOTQADSA-N
MW454.53 g/mol
LogP5.37
Rot. Bonds6

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

(4S)-4-(2-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (PubChem CID 51407050) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is (4S)-4-(2-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name(4S)-4-(2-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
PubChem CID51407050
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name(4S)-4-(2-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCCOc1ccccc1[C@H]1C(C(=O)Nc2ccccc2OC)=C(C)Nc2nc3ccccc3n21
InChIInChI=1S/C27H26N4O3/c1-4-34-22-15-9-5-11-18(22)25-24(26(32)29-20-13-7-10-16-23(20)33-3)17(2)28-27-30-19-12-6-8-14-21(19)31(25)27/h5-16,25H,4H2,1-3H3,(H,28,30)(H,29,32)/t25-/m0/s1
InChIKeyPWZOAKPGSJHZGS-VWLOTQADSA-N
XLogP5.37
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-4-(4-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92707290
(4S)-N-(2-ethoxyphenyl)-2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92709934
(4R)-N-(2-methoxyphenyl)-4-(4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 51407034
(4R)-N-(4-ethylphenyl)-4-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92707214
(4R)-4-(2,3-dimethoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 41339809
(7S)-7-(2-ethoxyphenyl)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135890373
ethyl (4R)-4-(2,3-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342790
(4S)-N-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 51407062
(4R)-4-(2-chlorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 41002189
4-(3,4-diethoxyphenyl)-N-(2,4-dimethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 16761733
2-(4-ethoxyphenyl)-N,7-bis(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135709951
7-(2-ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135709926

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of (4S)-4-(2-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (CID 51407050) is (4S)-4-(2-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for (4S)-4-(2-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for (4S)-4-(2-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is CCOc1ccccc1[C@H]1C(C(=O)Nc2ccccc2OC)=C(C)Nc2nc3ccccc3n21.
What is the InChIKey of (4S)-4-(2-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is PWZOAKPGSJHZGS-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-4-34-22-15-9-5-11-18(22)25-24(26(32)29-20-13-7-10-16-23(20)33-3)17(2)28-27-30-19-12-6-8-14-21(19)31(25)27/h5-16,25H,4H2,1-3H3,(H,28,30)(H,29,32)/t25-/m0/s1.
What are the key properties of (4S)-4-(2-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
(4S)-4-(2-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 51407050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).