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

C27H26N4O3 — CID 92707290

IUPAC(4R)-4-(4-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C27H26N4O3/c1-4-34-19-15-13-18(14-16-19)25-24(26(32)29-21-10-6-8-12-23(21)33-3)17(2)28-27-30-20-9-5-7-11-22(20)31(25)27/h5-16,25H,4H2,1-3H3,(H,28,30)(H,29,32)/t25-/m1/s1
InChIKeyXQXGMQKEZZODNB-RUZDIDTESA-N
MW454.53 g/mol
LogP5.37
Rot. Bonds6

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

(4R)-4-(4-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (PubChem CID 92707290) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is (4R)-4-(4-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name(4R)-4-(4-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
PubChem CID92707290
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name(4R)-4-(4-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C27H26N4O3/c1-4-34-19-15-13-18(14-16-19)25-24(26(32)29-21-10-6-8-12-23(21)33-3)17(2)28-27-30-20-9-5-7-11-22(20)31(25)27/h5-16,25H,4H2,1-3H3,(H,28,30)(H,29,32)/t25-/m1/s1
InChIKeyXQXGMQKEZZODNB-RUZDIDTESA-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)-N-(2-methoxyphenyl)-4-(4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 51407034
(4S)-N-(2-ethoxyphenyl)-2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92709934
(4S)-4-(2-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 51407050
(4S)-4-(4-ethoxyphenyl)-2-methyl-N-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92698663
(4R)-N-(4-ethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92707260
7-(4-ethoxyphenyl)-N,2-bis(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135845849
(4S)-4-(4-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7343055
(4S)-N-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 51407062
butyl (4S)-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 40634073
butyl (4R)-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 40634072
4-(3,4-diethoxyphenyl)-N-(2,4-dimethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 16761733
(4S)-4-[4-(2-amino-2-oxoethoxy)phenyl]-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 42586384

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of (4R)-4-(4-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (CID 92707290) is (4R)-4-(4-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for (4R)-4-(4-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for (4R)-4-(4-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc4ccccc4n32)cc1.
What is the InChIKey of (4R)-4-(4-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is XQXGMQKEZZODNB-RUZDIDTESA-N. The full InChI is InChI=1S/C27H26N4O3/c1-4-34-19-15-13-18(14-16-19)25-24(26(32)29-21-10-6-8-12-23(21)33-3)17(2)28-27-30-20-9-5-7-11-22(20)31(25)27/h5-16,25H,4H2,1-3H3,(H,28,30)(H,29,32)/t25-/m1/s1.
What are the key properties of (4R)-4-(4-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
(4R)-4-(4-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 (4R)-4-(4-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 92707290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).