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

C23H20BrN3O — CID 3751151

IUPAC2-(4-bromophenyl)-4-(2-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
SMILESCOc1ccccc1C1CC(c2ccc(Br)cc2)Nc2nc3ccccc3n21
InChIInChI=1S/C23H20BrN3O/c1-28-22-9-5-2-6-17(22)21-14-19(15-10-12-16(24)13-11-15)26-23-25-18-7-3-4-8-20(18)27(21)23/h2-13,19,21H,14H2,1H3,(H,25,26)
InChIKeyMGLLAYOEPRNALP-UHFFFAOYSA-N
MW434.34 g/mol
LogP5.95
Rot. Bonds3

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

2-(4-bromophenyl)-4-(2-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole (PubChem CID 3751151) has the molecular formula C23H20BrN3O and a molecular weight of 434.34 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-(2-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-(2-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
PubChem CID3751151
Molecular FormulaC23H20BrN3O
Molecular Weight434.34 g/mol
Exact Mass433.08
IUPAC Name2-(4-bromophenyl)-4-(2-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
SMILESCOc1ccccc1C1CC(c2ccc(Br)cc2)Nc2nc3ccccc3n21
InChIInChI=1S/C23H20BrN3O/c1-28-22-9-5-2-6-17(22)21-14-19(15-10-12-16(24)13-11-15)26-23-25-18-7-3-4-8-20(18)27(21)23/h2-13,19,21H,14H2,1H3,(H,25,26)
InChIKeyMGLLAYOEPRNALP-UHFFFAOYSA-N
XLogP5.95
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.34
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-(2-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
The IUPAC name of 2-(4-bromophenyl)-4-(2-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole (CID 3751151) is 2-(4-bromophenyl)-4-(2-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole.
What is the SMILES notation for 2-(4-bromophenyl)-4-(2-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
The canonical SMILES for 2-(4-bromophenyl)-4-(2-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole is COc1ccccc1C1CC(c2ccc(Br)cc2)Nc2nc3ccccc3n21.
What is the InChIKey of 2-(4-bromophenyl)-4-(2-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
The InChIKey is MGLLAYOEPRNALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O/c1-28-22-9-5-2-6-17(22)21-14-19(15-10-12-16(24)13-11-15)26-23-25-18-7-3-4-8-20(18)27(21)23/h2-13,19,21H,14H2,1H3,(H,25,26).
What are the key properties of 2-(4-bromophenyl)-4-(2-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?
2-(4-bromophenyl)-4-(2-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole has a molecular weight of 434.34 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-(2-methoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 3751151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).