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

C25H22N4O3 — CID 26182358

IUPAC(4R)-4-(2-hydroxyphenyl)-N-(4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCOc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2ccccc2O)cc1
InChIInChI=1S/C25H22N4O3/c1-15-22(24(31)27-16-11-13-17(32-2)14-12-16)23(18-7-3-6-10-21(18)30)29-20-9-5-4-8-19(20)28-25(29)26-15/h3-14,23,30H,1-2H3,(H,26,28)(H,27,31)/t23-/m1/s1
InChIKeyXTSPTLRFDOWHLH-HSZRJFAPSA-N
MW426.48 g/mol
LogP4.68
Rot. Bonds4

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

(4R)-4-(2-hydroxyphenyl)-N-(4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (PubChem CID 26182358) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is (4R)-4-(2-hydroxyphenyl)-N-(4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name(4R)-4-(2-hydroxyphenyl)-N-(4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
PubChem CID26182358
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name(4R)-4-(2-hydroxyphenyl)-N-(4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCOc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2ccccc2O)cc1
InChIInChI=1S/C25H22N4O3/c1-15-22(24(31)27-16-11-13-17(32-2)14-12-16)23(18-7-3-6-10-21(18)30)29-20-9-5-4-8-19(20)28-25(29)26-15/h3-14,23,30H,1-2H3,(H,26,28)(H,27,31)/t23-/m1/s1
InChIKeyXTSPTLRFDOWHLH-HSZRJFAPSA-N
XLogP4.68
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(4R)-N-(4-methoxyphenyl)-2-methyl-4-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 41002343
4-(2-chlorophenyl)-N-(4-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 15991993
(4S)-4-(2,5-dimethoxyphenyl)-N-(4-ethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92707227
(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
(4S)-2-methyl-N,4-diphenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7307460
(4R)-N-(4-chlorophenyl)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 29157595
N-(4-fluorophenyl)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 17121269
N-(4-chlorophenyl)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 17035577
(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)-N-(4-fluorophenyl)-2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7343044

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-hydroxyphenyl)-N-(4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of (4R)-4-(2-hydroxyphenyl)-N-(4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (CID 26182358) is (4R)-4-(2-hydroxyphenyl)-N-(4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for (4R)-4-(2-hydroxyphenyl)-N-(4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for (4R)-4-(2-hydroxyphenyl)-N-(4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2ccccc2O)cc1.
What is the InChIKey of (4R)-4-(2-hydroxyphenyl)-N-(4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is XTSPTLRFDOWHLH-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-15-22(24(31)27-16-11-13-17(32-2)14-12-16)23(18-7-3-6-10-21(18)30)29-20-9-5-4-8-19(20)28-25(29)26-15/h3-14,23,30H,1-2H3,(H,26,28)(H,27,31)/t23-/m1/s1.
What are the key properties of (4R)-4-(2-hydroxyphenyl)-N-(4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
(4R)-4-(2-hydroxyphenyl)-N-(4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 426.48 g/mol, XLogP of 4.68, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-hydroxyphenyl)-N-(4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 26182358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).