2-phenyl-4-(3,4,5-trimethoxyphenyl)pyrimido[1,2-a]benzimidazole

C25H21N3O3 — CID 132502019

IUPAC2-phenyl-4-(3,4,5-trimethoxyphenyl)pyrimido[1,2-a]benzimidazole
SMILESCOc1cc(-c2cc(-c3ccccc3)nc3nc4ccccc4n23)cc(OC)c1OC
InChIInChI=1S/C25H21N3O3/c1-29-22-13-17(14-23(30-2)24(22)31-3)21-15-19(16-9-5-4-6-10-16)27-25-26-18-11-7-8-12-20(18)28(21)25/h4-15H,1-3H3
InChIKeyPUQSTELWRUTNSD-UHFFFAOYSA-N
MW411.46 g/mol
LogP5.24
Rot. Bonds5

About 2-phenyl-4-(3,4,5-trimethoxyphenyl)pyrimido[1,2-a]benzimidazole

2-phenyl-4-(3,4,5-trimethoxyphenyl)pyrimido[1,2-a]benzimidazole (PubChem CID 132502019) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-phenyl-4-(3,4,5-trimethoxyphenyl)pyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name2-phenyl-4-(3,4,5-trimethoxyphenyl)pyrimido[1,2-a]benzimidazole
PubChem CID132502019
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name2-phenyl-4-(3,4,5-trimethoxyphenyl)pyrimido[1,2-a]benzimidazole
SMILESCOc1cc(-c2cc(-c3ccccc3)nc3nc4ccccc4n23)cc(OC)c1OC
InChIInChI=1S/C25H21N3O3/c1-29-22-13-17(14-23(30-2)24(22)31-3)21-15-19(16-9-5-4-6-10-16)27-25-26-18-11-7-8-12-20(18)28(21)25/h4-15H,1-3H3
InChIKeyPUQSTELWRUTNSD-UHFFFAOYSA-N
XLogP5.24
TPSA57.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)pyrimido[1,2-a]benzimidazole
CID 122378727
4-(4-fluorophenyl)-2-phenylpyrimido[1,2-a]benzimidazole
CID 132502018
2-(4-naphthalen-1-ylphenyl)-4-phenylpyrimido[1,2-a]benzimidazole
CID 122502940
4-(4-phenanthren-9-ylphenyl)-2-phenylpyrimido[1,2-a]benzimidazole
CID 122503004
1-methyl-2-(3,4,5-trimethoxyphenyl)benzimidazole
CID 888632
2-(3-naphthalen-1-ylphenyl)-4-phenylpyrimido[1,2-a]benzimidazole
CID 122502958
4-[4-[2-(4-methoxyphenyl)pyrimido[1,2-a]benzimidazol-4-yl]phenyl]morpholine
CID 171663395
4-phenylpyrimido[1,2-a]benzimidazol-2-amine
CID 2825239
8-naphthalen-2-yl-2,4-diphenylpyrimido[1,2-a]benzimidazole
CID 122503020
4-phenyl-6-(3,4,5-trimethoxyphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
CID 134695234
4-[4-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)naphthalen-1-yl]benzonitrile
CID 122504593
5-phenyl-2-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 4014228

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(3,4,5-trimethoxyphenyl)pyrimido[1,2-a]benzimidazole?
The IUPAC name of 2-phenyl-4-(3,4,5-trimethoxyphenyl)pyrimido[1,2-a]benzimidazole (CID 132502019) is 2-phenyl-4-(3,4,5-trimethoxyphenyl)pyrimido[1,2-a]benzimidazole.
What is the SMILES notation for 2-phenyl-4-(3,4,5-trimethoxyphenyl)pyrimido[1,2-a]benzimidazole?
The canonical SMILES for 2-phenyl-4-(3,4,5-trimethoxyphenyl)pyrimido[1,2-a]benzimidazole is COc1cc(-c2cc(-c3ccccc3)nc3nc4ccccc4n23)cc(OC)c1OC.
What is the InChIKey of 2-phenyl-4-(3,4,5-trimethoxyphenyl)pyrimido[1,2-a]benzimidazole?
The InChIKey is PUQSTELWRUTNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-29-22-13-17(14-23(30-2)24(22)31-3)21-15-19(16-9-5-4-6-10-16)27-25-26-18-11-7-8-12-20(18)28(21)25/h4-15H,1-3H3.
What are the key properties of 2-phenyl-4-(3,4,5-trimethoxyphenyl)pyrimido[1,2-a]benzimidazole?
2-phenyl-4-(3,4,5-trimethoxyphenyl)pyrimido[1,2-a]benzimidazole has a molecular weight of 411.46 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(3,4,5-trimethoxyphenyl)pyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 132502019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).