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

C27H26N4OS — CID 135842784

IUPACN-(2,4-dimethylphenyl)-4-methyl-2-(4-methylsulfanylphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCSc1ccc(C2Nc3nc4ccccc4n3C(C)=C2C(=O)Nc2ccc(C)cc2C)cc1
InChIInChI=1S/C27H26N4OS/c1-16-9-14-21(17(2)15-16)28-26(32)24-18(3)31-23-8-6-5-7-22(23)29-27(31)30-25(24)19-10-12-20(33-4)13-11-19/h5-15,25H,1-4H3,(H,28,32)(H,29,30)
InChIKeyPFQYLIOQMZYWSN-UHFFFAOYSA-N
MW454.60 g/mol
LogP6.41
Rot. Bonds4

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

N-(2,4-dimethylphenyl)-4-methyl-2-(4-methylsulfanylphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (PubChem CID 135842784) has the molecular formula C27H26N4OS and a molecular weight of 454.60 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-4-methyl-2-(4-methylsulfanylphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-4-methyl-2-(4-methylsulfanylphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
PubChem CID135842784
Molecular FormulaC27H26N4OS
Molecular Weight454.60 g/mol
Exact Mass454.18
IUPAC NameN-(2,4-dimethylphenyl)-4-methyl-2-(4-methylsulfanylphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCSc1ccc(C2Nc3nc4ccccc4n3C(C)=C2C(=O)Nc2ccc(C)cc2C)cc1
InChIInChI=1S/C27H26N4OS/c1-16-9-14-21(17(2)15-16)28-26(32)24-18(3)31-23-8-6-5-7-22(23)29-27(31)30-25(24)19-10-12-20(33-4)13-11-19/h5-15,25H,1-4H3,(H,28,32)(H,29,30)
InChIKeyPFQYLIOQMZYWSN-UHFFFAOYSA-N
XLogP6.41
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 135935216
(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
(4R)-N-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 25287190
(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
4-(3,4-diethoxyphenyl)-N-(2,4-dimethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 16761733
N-(2,4-dimethylphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135648645
(4S)-N-(2,4-dimethylphenyl)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 51406990
tert-butyl 2-(3,4-dimethoxyphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135817274
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

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-4-methyl-2-(4-methylsulfanylphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-4-methyl-2-(4-methylsulfanylphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (CID 135842784) is N-(2,4-dimethylphenyl)-4-methyl-2-(4-methylsulfanylphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-4-methyl-2-(4-methylsulfanylphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-4-methyl-2-(4-methylsulfanylphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is CSc1ccc(C2Nc3nc4ccccc4n3C(C)=C2C(=O)Nc2ccc(C)cc2C)cc1.
What is the InChIKey of N-(2,4-dimethylphenyl)-4-methyl-2-(4-methylsulfanylphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is PFQYLIOQMZYWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4OS/c1-16-9-14-21(17(2)15-16)28-26(32)24-18(3)31-23-8-6-5-7-22(23)29-27(31)30-25(24)19-10-12-20(33-4)13-11-19/h5-15,25H,1-4H3,(H,28,32)(H,29,30).
What are the key properties of N-(2,4-dimethylphenyl)-4-methyl-2-(4-methylsulfanylphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
N-(2,4-dimethylphenyl)-4-methyl-2-(4-methylsulfanylphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 454.60 g/mol, XLogP of 6.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-4-methyl-2-(4-methylsulfanylphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 135842784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).