3-[5-(3-cyclopentyloxy-4-methoxyphenyl)pyrimidin-2-yl]-2-oxobenzimidazole-1-carboxylic acid

C24H22N4O5 — CID 69127514

IUPAC3-[5-(3-cyclopentyloxy-4-methoxyphenyl)pyrimidin-2-yl]-2-oxobenzimidazole-1-carboxylic acid
SMILESCOc1ccc(-c2cnc(-n3c(=O)n(C(=O)O)c4ccccc43)nc2)cc1OC1CCCC1
InChIInChI=1S/C24H22N4O5/c1-32-20-11-10-15(12-21(20)33-17-6-2-3-7-17)16-13-25-22(26-14-16)27-18-8-4-5-9-19(18)28(23(27)29)24(30)31/h4-5,8-14,17H,2-3,6-7H2,1H3,(H,30,31)
InChIKeyPAHYWZYILWGRKY-UHFFFAOYSA-N
MW446.46 g/mol
LogP4.11
Rot. Bonds5

About 3-[5-(3-cyclopentyloxy-4-methoxyphenyl)pyrimidin-2-yl]-2-oxobenzimidazole-1-carboxylic acid

3-[5-(3-cyclopentyloxy-4-methoxyphenyl)pyrimidin-2-yl]-2-oxobenzimidazole-1-carboxylic acid (PubChem CID 69127514) has the molecular formula C24H22N4O5 and a molecular weight of 446.46 g/mol. Its IUPAC name is 3-[5-(3-cyclopentyloxy-4-methoxyphenyl)pyrimidin-2-yl]-2-oxobenzimidazole-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-(3-cyclopentyloxy-4-methoxyphenyl)pyrimidin-2-yl]-2-oxobenzimidazole-1-carboxylic acid
PubChem CID69127514
Molecular FormulaC24H22N4O5
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC Name3-[5-(3-cyclopentyloxy-4-methoxyphenyl)pyrimidin-2-yl]-2-oxobenzimidazole-1-carboxylic acid
SMILESCOc1ccc(-c2cnc(-n3c(=O)n(C(=O)O)c4ccccc43)nc2)cc1OC1CCCC1
InChIInChI=1S/C24H22N4O5/c1-32-20-11-10-15(12-21(20)33-17-6-2-3-7-17)16-13-25-22(26-14-16)27-18-8-4-5-9-19(18)28(23(27)29)24(30)31/h4-5,8-14,17H,2-3,6-7H2,1H3,(H,30,31)
InChIKeyPAHYWZYILWGRKY-UHFFFAOYSA-N
XLogP4.11
TPSA108.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-cyclopentyl-3-[5-(3-cyclopentyloxy-4-methoxyphenyl)pyrimidin-2-yl]benzimidazol-2-one
CID 24960852
3-[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridinyl]-N-heptyl-2-oxobenzimidazole-1-carboxamide
CID 24962317
benzamide;3-cyclopentyloxy-4-methoxybenzamide
CID 18691056
bis[2-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]methanone
CID 67693091
4-(3-cyclopentyloxy-4-methoxyphenyl)-1H-pyridazin-6-one
CID 25133793
N-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]acetamide
CID 21472770
2-cyclopentyloxy-1-methoxy-4-(3-methoxyphenyl)benzene
CID 18778852
(3-cyclopentyloxy-4-methoxyphenyl)-pyridin-2-ylmethanone
CID 54358933
3-(3-cyclopentyloxy-4-methoxyphenyl)-2-methyl-5-oxo-N-(pyridin-2-ylmethyl)pyrazole-1-carboxamide
CID 19792809
2-cyclopentyloxy-1-methoxy-4-(4-nitrophenyl)benzene
CID 18778842
2-cyclopentyloxy-5-(3,4,5-trimethoxyphenyl)benzoic acid
CID 69110406
3-[(E)-3-(3-cyclopentyloxy-4-methoxyphenyl)prop-2-enoyl]-4-phenyl-1,3-oxazol-2-one
CID 23222648

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-cyclopentyloxy-4-methoxyphenyl)pyrimidin-2-yl]-2-oxobenzimidazole-1-carboxylic acid?
The IUPAC name of 3-[5-(3-cyclopentyloxy-4-methoxyphenyl)pyrimidin-2-yl]-2-oxobenzimidazole-1-carboxylic acid (CID 69127514) is 3-[5-(3-cyclopentyloxy-4-methoxyphenyl)pyrimidin-2-yl]-2-oxobenzimidazole-1-carboxylic acid.
What is the SMILES notation for 3-[5-(3-cyclopentyloxy-4-methoxyphenyl)pyrimidin-2-yl]-2-oxobenzimidazole-1-carboxylic acid?
The canonical SMILES for 3-[5-(3-cyclopentyloxy-4-methoxyphenyl)pyrimidin-2-yl]-2-oxobenzimidazole-1-carboxylic acid is COc1ccc(-c2cnc(-n3c(=O)n(C(=O)O)c4ccccc43)nc2)cc1OC1CCCC1.
What is the InChIKey of 3-[5-(3-cyclopentyloxy-4-methoxyphenyl)pyrimidin-2-yl]-2-oxobenzimidazole-1-carboxylic acid?
The InChIKey is PAHYWZYILWGRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5/c1-32-20-11-10-15(12-21(20)33-17-6-2-3-7-17)16-13-25-22(26-14-16)27-18-8-4-5-9-19(18)28(23(27)29)24(30)31/h4-5,8-14,17H,2-3,6-7H2,1H3,(H,30,31).
What are the key properties of 3-[5-(3-cyclopentyloxy-4-methoxyphenyl)pyrimidin-2-yl]-2-oxobenzimidazole-1-carboxylic acid?
3-[5-(3-cyclopentyloxy-4-methoxyphenyl)pyrimidin-2-yl]-2-oxobenzimidazole-1-carboxylic acid has a molecular weight of 446.46 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-cyclopentyloxy-4-methoxyphenyl)pyrimidin-2-yl]-2-oxobenzimidazole-1-carboxylic acid is sourced from PubChem (CID 69127514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).