2-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole

C21H17N3S — CID 4976973

IUPAC2-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole
SMILESCc1ccc(C2=CC(c3cccs3)n3c(nc4ccccc43)N2)cc1
InChIInChI=1S/C21H17N3S/c1-14-8-10-15(11-9-14)17-13-19(20-7-4-12-25-20)24-18-6-3-2-5-16(18)22-21(24)23-17/h2-13,19H,1H3,(H,22,23)
InChIKeyYXJMGGROLUZPJZ-UHFFFAOYSA-N
MW343.46 g/mol
LogP5.46
Rot. Bonds2

About 2-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole

2-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole (PubChem CID 4976973) has the molecular formula C21H17N3S and a molecular weight of 343.46 g/mol. Its IUPAC name is 2-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name2-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole
PubChem CID4976973
Molecular FormulaC21H17N3S
Molecular Weight343.46 g/mol
Exact Mass343.11
IUPAC Name2-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole
SMILESCc1ccc(C2=CC(c3cccs3)n3c(nc4ccccc43)N2)cc1
InChIInChI=1S/C21H17N3S/c1-14-8-10-15(11-9-14)17-13-19(20-7-4-12-25-20)24-18-6-3-2-5-16(18)22-21(24)23-17/h2-13,19H,1H3,(H,22,23)
InChIKeyYXJMGGROLUZPJZ-UHFFFAOYSA-N
XLogP5.46
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.46
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,4-dichlorophenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 3357002
4-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 4165235
(4S)-4-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136882596
(4R)-2-(4-ethylphenyl)-4-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136667879
(4S)-4-(4-bromophenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 135682715
(4S)-4-(2-methoxyphenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 1327806
(4S)-N,2-dimethyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 714092
(4R)-4-(2,4-dichlorophenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 135682744
(4S)-4-(4-bromophenyl)-2-(3,4-dimethylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136856790
(4R)-4-(4-bromophenyl)-2-(3,4-dimethylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136856789
(4S)-2-(4-chlorophenyl)-4-(4-ethylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136667921
(4R)-2-(3,4-dimethylphenyl)-4-(2-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136790394

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole?
The IUPAC name of 2-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole (CID 4976973) is 2-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole.
What is the SMILES notation for 2-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole?
The canonical SMILES for 2-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole is Cc1ccc(C2=CC(c3cccs3)n3c(nc4ccccc43)N2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole?
The InChIKey is YXJMGGROLUZPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3S/c1-14-8-10-15(11-9-14)17-13-19(20-7-4-12-25-20)24-18-6-3-2-5-16(18)22-21(24)23-17/h2-13,19H,1H3,(H,22,23).
What are the key properties of 2-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole?
2-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole has a molecular weight of 343.46 g/mol, XLogP of 5.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 4976973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).