(2R,4R)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole

C23H20FN3O — CID 136743028

IUPAC(2R,4R)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
SMILESCOc1ccc([C@H]2C[C@H](c3ccc(F)cc3)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C23H20FN3O/c1-28-18-12-8-16(9-13-18)22-14-20(15-6-10-17(24)11-7-15)26-23-25-19-4-2-3-5-21(19)27(22)23/h2-13,20,22H,14H2,1H3,(H,25,26)/t20-,22-/m1/s1
InChIKeyYQZRUXTVMXMGLO-IFMALSPDSA-N
MW373.43 g/mol
LogP5.33
Rot. Bonds3

About (2R,4R)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole

(2R,4R)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole (PubChem CID 136743028) has the molecular formula C23H20FN3O and a molecular weight of 373.43 g/mol. Its IUPAC name is (2R,4R)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name(2R,4R)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
PubChem CID136743028
Molecular FormulaC23H20FN3O
Molecular Weight373.43 g/mol
Exact Mass373.16
IUPAC Name(2R,4R)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
SMILESCOc1ccc([C@H]2C[C@H](c3ccc(F)cc3)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C23H20FN3O/c1-28-18-12-8-16(9-13-18)22-14-20(15-6-10-17(24)11-7-15)26-23-25-19-4-2-3-5-21(19)27(22)23/h2-13,20,22H,14H2,1H3,(H,25,26)/t20-,22-/m1/s1
InChIKeyYQZRUXTVMXMGLO-IFMALSPDSA-N
XLogP5.33
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.43
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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-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
(2S,4R)-4-(4-ethylphenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136671416
2-[(2S,4S)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-2-yl]phenol
CID 136798194
(2S,4R)-4-(3-methoxyphenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136743026
2-(4-fluorophenyl)-4-(2-methylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 3769694
2-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 3851461
(2S,4R)-4-(2-chlorophenyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136743034
2-(4-bromophenyl)-4-(2-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 3751151
(2S,4R)-2-phenyl-4-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136671482
(2S,4S)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136671401

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
The IUPAC name of (2R,4R)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole (CID 136743028) is (2R,4R)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole.
What is the SMILES notation for (2R,4R)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
The canonical SMILES for (2R,4R)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole is COc1ccc([C@H]2C[C@H](c3ccc(F)cc3)Nc3nc4ccccc4n32)cc1.
What is the InChIKey of (2R,4R)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
The InChIKey is YQZRUXTVMXMGLO-IFMALSPDSA-N. The full InChI is InChI=1S/C23H20FN3O/c1-28-18-12-8-16(9-13-18)22-14-20(15-6-10-17(24)11-7-15)26-23-25-19-4-2-3-5-21(19)27(22)23/h2-13,20,22H,14H2,1H3,(H,25,26)/t20-,22-/m1/s1.
What are the key properties of (2R,4R)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
(2R,4R)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole has a molecular weight of 373.43 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 136743028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).