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

C25H25N3 — CID 136671482

IUPAC(2S,4R)-2-phenyl-4-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
SMILESCC(C)c1ccc([C@H]2C[C@@H](c3ccccc3)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C25H25N3/c1-17(2)18-12-14-20(15-13-18)24-16-22(19-8-4-3-5-9-19)27-25-26-21-10-6-7-11-23(21)28(24)25/h3-15,17,22,24H,16H2,1-2H3,(H,26,27)/t22-,24+/m0/s1
InChIKeyWXXUDHMZGZRWAQ-LADGPHEKSA-N
MW367.50 g/mol
LogP6.31
Rot. Bonds3

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

(2S,4R)-2-phenyl-4-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole (PubChem CID 136671482) has the molecular formula C25H25N3 and a molecular weight of 367.50 g/mol. Its IUPAC name is (2S,4R)-2-phenyl-4-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name(2S,4R)-2-phenyl-4-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
PubChem CID136671482
Molecular FormulaC25H25N3
Molecular Weight367.50 g/mol
Exact Mass367.20
IUPAC Name(2S,4R)-2-phenyl-4-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
SMILESCC(C)c1ccc([C@H]2C[C@@H](c3ccccc3)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C25H25N3/c1-17(2)18-12-14-20(15-13-18)24-16-22(19-8-4-3-5-9-19)27-25-26-21-10-6-7-11-23(21)28(24)25/h3-15,17,22,24H,16H2,1-2H3,(H,26,27)/t22-,24+/m0/s1
InChIKeyWXXUDHMZGZRWAQ-LADGPHEKSA-N
XLogP6.31
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.50
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4R)-2-(4-chlorophenyl)-4-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136671476
(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-fluorophenyl)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136743028
(2R,4R)-2-(4-bromophenyl)-4-(4-chlorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136800899
4-(3-chlorophenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 3823858
(2S,4R)-4-(3-methylphenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136671486
(2R,4S)-4-(2-methylphenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136742986
(2R,4S)-4-(2-chlorophenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136671420
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 (2S,4R)-2-phenyl-4-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
The IUPAC name of (2S,4R)-2-phenyl-4-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole (CID 136671482) is (2S,4R)-2-phenyl-4-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole.
What is the SMILES notation for (2S,4R)-2-phenyl-4-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
The canonical SMILES for (2S,4R)-2-phenyl-4-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole is CC(C)c1ccc([C@H]2C[C@@H](c3ccccc3)Nc3nc4ccccc4n32)cc1.
What is the InChIKey of (2S,4R)-2-phenyl-4-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
The InChIKey is WXXUDHMZGZRWAQ-LADGPHEKSA-N. The full InChI is InChI=1S/C25H25N3/c1-17(2)18-12-14-20(15-13-18)24-16-22(19-8-4-3-5-9-19)27-25-26-21-10-6-7-11-23(21)28(24)25/h3-15,17,22,24H,16H2,1-2H3,(H,26,27)/t22-,24+/m0/s1.
What are the key properties of (2S,4R)-2-phenyl-4-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
(2S,4R)-2-phenyl-4-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole has a molecular weight of 367.50 g/mol, XLogP of 6.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-phenyl-4-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 136671482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).