2-[(2S,4S)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-2-yl]phenol

C23H21N3O2 — CID 136798194

IUPAC2-[(2S,4S)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-2-yl]phenol
SMILESCOc1ccc([C@@H]2C[C@@H](c3ccccc3O)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C23H21N3O2/c1-28-16-12-10-15(11-13-16)21-14-19(17-6-2-5-9-22(17)27)25-23-24-18-7-3-4-8-20(18)26(21)23/h2-13,19,21,27H,14H2,1H3,(H,24,25)/t19-,21-/m0/s1
InChIKeyZKFDBWDVBPKZCT-FPOVZHCZSA-N
MW371.44 g/mol
LogP4.90
Rot. Bonds3

About 2-[(2S,4S)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-2-yl]phenol

2-[(2S,4S)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-2-yl]phenol (PubChem CID 136798194) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-[(2S,4S)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2-[(2S,4S)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-2-yl]phenol
PubChem CID136798194
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name2-[(2S,4S)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-2-yl]phenol
SMILESCOc1ccc([C@@H]2C[C@@H](c3ccccc3O)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C23H21N3O2/c1-28-16-12-10-15(11-13-16)21-14-19(17-6-2-5-9-22(17)27)25-23-24-18-7-3-4-8-20(18)26(21)23/h2-13,19,21,27H,14H2,1H3,(H,24,25)/t19-,21-/m0/s1
InChIKeyZKFDBWDVBPKZCT-FPOVZHCZSA-N
XLogP4.90
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(2R,4R)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136743028
(2S,4R)-4-(3-methoxyphenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136743026
2-(4-bromophenyl)-4-(2-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 3751151
(2R,4S)-4-(2-methylphenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136742986
(2S,4R)-2-phenyl-4-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136671482
2-(4-fluorophenyl)-4-(2-methylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 3769694
(2S,4S)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136671401
(2R,4S)-4-(2-chlorophenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136671420
(2R,4R)-2-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136671395
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
(2R,4R)-2-(4-chlorophenyl)-4-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136671476

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-2-yl]phenol?
The IUPAC name of 2-[(2S,4S)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-2-yl]phenol (CID 136798194) is 2-[(2S,4S)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-2-yl]phenol.
What is the SMILES notation for 2-[(2S,4S)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-2-yl]phenol?
The canonical SMILES for 2-[(2S,4S)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-2-yl]phenol is COc1ccc([C@@H]2C[C@@H](c3ccccc3O)Nc3nc4ccccc4n32)cc1.
What is the InChIKey of 2-[(2S,4S)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-2-yl]phenol?
The InChIKey is ZKFDBWDVBPKZCT-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-28-16-12-10-15(11-13-16)21-14-19(17-6-2-5-9-22(17)27)25-23-24-18-7-3-4-8-20(18)26(21)23/h2-13,19,21,27H,14H2,1H3,(H,24,25)/t19-,21-/m0/s1.
What are the key properties of 2-[(2S,4S)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-2-yl]phenol?
2-[(2S,4S)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-2-yl]phenol has a molecular weight of 371.44 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-2-yl]phenol is sourced from PubChem (CID 136798194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).