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

C23H21N3 — CID 136742986

IUPAC(2R,4S)-4-(2-methylphenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
SMILESCc1ccccc1[C@@H]1C[C@H](c2ccccc2)Nc2nc3ccccc3n21
InChIInChI=1S/C23H21N3/c1-16-9-5-6-12-18(16)22-15-20(17-10-3-2-4-11-17)25-23-24-19-13-7-8-14-21(19)26(22)23/h2-14,20,22H,15H2,1H3,(H,24,25)/t20-,22+/m1/s1
InChIKeyKEIWTLBGRWSELQ-IRLDBZIGSA-N
MW339.44 g/mol
LogP5.49
Rot. Bonds2

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

(2R,4S)-4-(2-methylphenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole (PubChem CID 136742986) has the molecular formula C23H21N3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (2R,4S)-4-(2-methylphenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name(2R,4S)-4-(2-methylphenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
PubChem CID136742986
Molecular FormulaC23H21N3
Molecular Weight339.44 g/mol
Exact Mass339.17
IUPAC Name(2R,4S)-4-(2-methylphenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
SMILESCc1ccccc1[C@@H]1C[C@H](c2ccccc2)Nc2nc3ccccc3n21
InChIInChI=1S/C23H21N3/c1-16-9-5-6-12-18(16)22-15-20(17-10-3-2-4-11-17)25-23-24-19-13-7-8-14-21(19)26(22)23/h2-14,20,22H,15H2,1H3,(H,24,25)/t20-,22+/m1/s1
InChIKeyKEIWTLBGRWSELQ-IRLDBZIGSA-N
XLogP5.49
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.44
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-(2-methylphenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
The IUPAC name of (2R,4S)-4-(2-methylphenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole (CID 136742986) is (2R,4S)-4-(2-methylphenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole.
What is the SMILES notation for (2R,4S)-4-(2-methylphenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
The canonical SMILES for (2R,4S)-4-(2-methylphenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole is Cc1ccccc1[C@@H]1C[C@H](c2ccccc2)Nc2nc3ccccc3n21.
What is the InChIKey of (2R,4S)-4-(2-methylphenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
The InChIKey is KEIWTLBGRWSELQ-IRLDBZIGSA-N. The full InChI is InChI=1S/C23H21N3/c1-16-9-5-6-12-18(16)22-15-20(17-10-3-2-4-11-17)25-23-24-19-13-7-8-14-21(19)26(22)23/h2-14,20,22H,15H2,1H3,(H,24,25)/t20-,22+/m1/s1.
What are the key properties of (2R,4S)-4-(2-methylphenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
(2R,4S)-4-(2-methylphenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole has a molecular weight of 339.44 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-(2-methylphenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 136742986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).