4-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole

C23H17ClFN3 — CID 4165235

IUPAC4-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
SMILESCc1ccc(C2=CC(c3c(F)cccc3Cl)n3c(nc4ccccc43)N2)cc1
InChIInChI=1S/C23H17ClFN3/c1-14-9-11-15(12-10-14)19-13-21(22-16(24)5-4-6-17(22)25)28-20-8-3-2-7-18(20)26-23(28)27-19/h2-13,21H,1H3,(H,26,27)
InChIKeyHOCNDCTXGQIZTI-UHFFFAOYSA-N
MW389.86 g/mol
LogP6.19
Rot. Bonds2

About 4-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole

4-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole (PubChem CID 4165235) has the molecular formula C23H17ClFN3 and a molecular weight of 389.86 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name4-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
PubChem CID4165235
Molecular FormulaC23H17ClFN3
Molecular Weight389.86 g/mol
Exact Mass389.11
IUPAC Name4-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
SMILESCc1ccc(C2=CC(c3c(F)cccc3Cl)n3c(nc4ccccc43)N2)cc1
InChIInChI=1S/C23H17ClFN3/c1-14-9-11-15(12-10-14)19-13-21(22-16(24)5-4-6-17(22)25)28-20-8-3-2-7-18(20)26-23(28)27-19/h2-13,21H,1H3,(H,26,27)
InChIKeyHOCNDCTXGQIZTI-UHFFFAOYSA-N
XLogP6.19
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.86
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-(2-chloro-6-fluorophenyl)-2-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136668102
(4R)-2-(3-bromophenyl)-4-(2-chloro-6-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136824894
4-(2,4-dichlorophenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 3357002
(4R)-4-(2,4-dichlorophenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 135682744
2-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 4976973
(4R)-2-(3,4-dimethylphenyl)-4-(2-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136790394
(4S)-4-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136882596
(4S)-2-(4-chlorophenyl)-4-(4-ethylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136667921
(4R)-4-(4-chlorophenyl)-2-[4-(difluoromethoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136668065
N-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide
CID 135970614
4-(2-chloro-6-fluorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 5005919
N-[7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide
CID 135970633

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
The IUPAC name of 4-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole (CID 4165235) is 4-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole.
What is the SMILES notation for 4-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
The canonical SMILES for 4-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole is Cc1ccc(C2=CC(c3c(F)cccc3Cl)n3c(nc4ccccc43)N2)cc1.
What is the InChIKey of 4-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
The InChIKey is HOCNDCTXGQIZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN3/c1-14-9-11-15(12-10-14)19-13-21(22-16(24)5-4-6-17(22)25)28-20-8-3-2-7-18(20)26-23(28)27-19/h2-13,21H,1H3,(H,26,27).
What are the key properties of 4-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
4-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole has a molecular weight of 389.86 g/mol, XLogP of 6.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 4165235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).