(2R,4R)-2-(4-chlorophenyl)-4-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole

C25H24ClN3 — CID 136671476

IUPAC(2R,4R)-2-(4-chlorophenyl)-4-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
SMILESCC(C)c1ccc([C@H]2C[C@H](c3ccc(Cl)cc3)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C25H24ClN3/c1-16(2)17-7-9-19(10-8-17)24-15-22(18-11-13-20(26)14-12-18)28-25-27-21-5-3-4-6-23(21)29(24)25/h3-14,16,22,24H,15H2,1-2H3,(H,27,28)/t22-,24-/m1/s1
InChIKeyPDPKECKHHQQXIH-ISKFKSNPSA-N
MW401.94 g/mol
LogP6.96
Rot. Bonds3

About (2R,4R)-2-(4-chlorophenyl)-4-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole

(2R,4R)-2-(4-chlorophenyl)-4-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole (PubChem CID 136671476) has the molecular formula C25H24ClN3 and a molecular weight of 401.94 g/mol. Its IUPAC name is (2R,4R)-2-(4-chlorophenyl)-4-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name(2R,4R)-2-(4-chlorophenyl)-4-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
PubChem CID136671476
Molecular FormulaC25H24ClN3
Molecular Weight401.94 g/mol
Exact Mass401.17
IUPAC Name(2R,4R)-2-(4-chlorophenyl)-4-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
SMILESCC(C)c1ccc([C@H]2C[C@H](c3ccc(Cl)cc3)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C25H24ClN3/c1-16(2)17-7-9-19(10-8-17)24-15-22(18-11-13-20(26)14-12-18)28-25-27-21-5-3-4-6-23(21)29(24)25/h3-14,16,22,24H,15H2,1-2H3,(H,27,28)/t22-,24-/m1/s1
InChIKeyPDPKECKHHQQXIH-ISKFKSNPSA-N
XLogP6.96
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.94
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-2-phenyl-4-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136671482
(2R,4R)-2-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136671395
(2S,4S)-4-(4-bromophenyl)-2-(4-chlorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136800891
(2R,4R)-2-(4-bromophenyl)-4-(4-chlorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136800899
(2S,4S)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136671401
4-(3-chlorophenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 3823858
(2R,4R)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136743028
(2R,4S)-4-(2-chlorophenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136671420
(2S,4R)-2-(4-bromophenyl)-4-(3-chlorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136800733
4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 3847771
(2R,4R)-2-(4-bromophenyl)-4-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136762215
(2S,4R)-4-(4-ethylphenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136671416

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-(4-chlorophenyl)-4-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
The IUPAC name of (2R,4R)-2-(4-chlorophenyl)-4-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole (CID 136671476) is (2R,4R)-2-(4-chlorophenyl)-4-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole.
What is the SMILES notation for (2R,4R)-2-(4-chlorophenyl)-4-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
The canonical SMILES for (2R,4R)-2-(4-chlorophenyl)-4-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole is CC(C)c1ccc([C@H]2C[C@H](c3ccc(Cl)cc3)Nc3nc4ccccc4n32)cc1.
What is the InChIKey of (2R,4R)-2-(4-chlorophenyl)-4-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
The InChIKey is PDPKECKHHQQXIH-ISKFKSNPSA-N. The full InChI is InChI=1S/C25H24ClN3/c1-16(2)17-7-9-19(10-8-17)24-15-22(18-11-13-20(26)14-12-18)28-25-27-21-5-3-4-6-23(21)29(24)25/h3-14,16,22,24H,15H2,1-2H3,(H,27,28)/t22-,24-/m1/s1.
What are the key properties of (2R,4R)-2-(4-chlorophenyl)-4-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
(2R,4R)-2-(4-chlorophenyl)-4-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole has a molecular weight of 401.94 g/mol, XLogP of 6.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-(4-chlorophenyl)-4-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 136671476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).