(2S,4R)-4-(2,6-dichlorophenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole

C22H17Cl2N3 — CID 136743066

IUPAC(2S,4R)-4-(2,6-dichlorophenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
SMILESClc1cccc(Cl)c1[C@H]1C[C@@H](c2ccccc2)Nc2nc3ccccc3n21
InChIInChI=1S/C22H17Cl2N3/c23-15-9-6-10-16(24)21(15)20-13-18(14-7-2-1-3-8-14)26-22-25-17-11-4-5-12-19(17)27(20)22/h1-12,18,20H,13H2,(H,25,26)/t18-,20+/m0/s1
InChIKeyPINSVEAHVZLONM-AZUAARDMSA-N
MW394.31 g/mol
LogP6.49
Rot. Bonds2

About (2S,4R)-4-(2,6-dichlorophenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole

(2S,4R)-4-(2,6-dichlorophenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole (PubChem CID 136743066) has the molecular formula C22H17Cl2N3 and a molecular weight of 394.31 g/mol. Its IUPAC name is (2S,4R)-4-(2,6-dichlorophenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name(2S,4R)-4-(2,6-dichlorophenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
PubChem CID136743066
Molecular FormulaC22H17Cl2N3
Molecular Weight394.31 g/mol
Exact Mass393.08
IUPAC Name(2S,4R)-4-(2,6-dichlorophenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
SMILESClc1cccc(Cl)c1[C@H]1C[C@@H](c2ccccc2)Nc2nc3ccccc3n21
InChIInChI=1S/C22H17Cl2N3/c23-15-9-6-10-16(24)21(15)20-13-18(14-7-2-1-3-8-14)26-22-25-17-11-4-5-12-19(17)27(20)22/h1-12,18,20H,13H2,(H,25,26)/t18-,20+/m0/s1
InChIKeyPINSVEAHVZLONM-AZUAARDMSA-N
XLogP6.49
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.31
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4R)-4-(2,6-dichlorophenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136743067
(2R,4S)-4-(2-chlorophenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136671420
4-(3-chlorophenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 3823858
(2S,4R)-4-(2-chlorophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136743034
(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
(2S,4R)-2-(4-bromophenyl)-4-(3-chlorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136800733
(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,4R)-4-(3-methoxyphenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136743026

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2,6-dichlorophenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
The IUPAC name of (2S,4R)-4-(2,6-dichlorophenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole (CID 136743066) is (2S,4R)-4-(2,6-dichlorophenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole.
What is the SMILES notation for (2S,4R)-4-(2,6-dichlorophenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
The canonical SMILES for (2S,4R)-4-(2,6-dichlorophenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole is Clc1cccc(Cl)c1[C@H]1C[C@@H](c2ccccc2)Nc2nc3ccccc3n21.
What is the InChIKey of (2S,4R)-4-(2,6-dichlorophenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
The InChIKey is PINSVEAHVZLONM-AZUAARDMSA-N. The full InChI is InChI=1S/C22H17Cl2N3/c23-15-9-6-10-16(24)21(15)20-13-18(14-7-2-1-3-8-14)26-22-25-17-11-4-5-12-19(17)27(20)22/h1-12,18,20H,13H2,(H,25,26)/t18-,20+/m0/s1.
What are the key properties of (2S,4R)-4-(2,6-dichlorophenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
(2S,4R)-4-(2,6-dichlorophenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole has a molecular weight of 394.31 g/mol, XLogP of 6.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2,6-dichlorophenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 136743066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).