(2R)-2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

C30H32N4O — CID 135935216

IUPAC(2R)-2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccc(C(C)(C)C)cc2)Nc2nc3ccccc3n21
InChIInChI=1S/C30H32N4O/c1-18-11-16-23(19(2)17-18)31-28(35)26-20(3)34-25-10-8-7-9-24(25)32-29(34)33-27(26)21-12-14-22(15-13-21)30(4,5)6/h7-17,27H,1-6H3,(H,31,35)(H,32,33)/t27-/m1/s1
InChIKeyZFLKJMPLADENNN-HHHXNRCGSA-N
MW464.61 g/mol
LogP6.99
Rot. Bonds3

About (2R)-2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

(2R)-2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (PubChem CID 135935216) has the molecular formula C30H32N4O and a molecular weight of 464.61 g/mol. Its IUPAC name is (2R)-2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name(2R)-2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
PubChem CID135935216
Molecular FormulaC30H32N4O
Molecular Weight464.61 g/mol
Exact Mass464.26
IUPAC Name(2R)-2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccc(C(C)(C)C)cc2)Nc2nc3ccccc3n21
InChIInChI=1S/C30H32N4O/c1-18-11-16-23(19(2)17-18)31-28(35)26-20(3)34-25-10-8-7-9-24(25)32-29(34)33-27(26)21-12-14-22(15-13-21)30(4,5)6/h7-17,27H,1-6H3,(H,31,35)(H,32,33)/t27-/m1/s1
InChIKeyZFLKJMPLADENNN-HHHXNRCGSA-N
XLogP6.99
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dimethylphenyl)-4-methyl-2-(4-methylsulfanylphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 135842784
(2R)-N-(2,4-dimethylphenyl)-4-methyl-2-(4-pentoxyphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 135886826
(4S)-4-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 40857550
(4S)-4-(3,4-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 25287187
methyl 2-[4-(diethylamino)phenyl]-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135817255
tert-butyl 2-(3,4-dimethoxyphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135817274
(4R)-N-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 25287190
4-(3,4-diethoxyphenyl)-N-(2,4-dimethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 16761733
(4S)-N-(2,4-dimethylphenyl)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 51406990
benzyl 2-(4-bromophenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135817266
(4R)-N-(2,4-dimethylphenyl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1312205
N-(2,4-dimethylphenyl)-2-phenylquinoline-4-carboxamide
CID 3480982

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of (2R)-2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (CID 135935216) is (2R)-2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for (2R)-2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for (2R)-2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccc(C(C)(C)C)cc2)Nc2nc3ccccc3n21.
What is the InChIKey of (2R)-2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is ZFLKJMPLADENNN-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H32N4O/c1-18-11-16-23(19(2)17-18)31-28(35)26-20(3)34-25-10-8-7-9-24(25)32-29(34)33-27(26)21-12-14-22(15-13-21)30(4,5)6/h7-17,27H,1-6H3,(H,31,35)(H,32,33)/t27-/m1/s1.
What are the key properties of (2R)-2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
(2R)-2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 464.61 g/mol, XLogP of 6.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 135935216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).