6-oxo-2-[(1-phenylcyclopentyl)methyl]-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid

C48H48N4O8 — CID 136509186

IUPAC6-oxo-2-[(1-phenylcyclopentyl)methyl]-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(CC2(c3ccccc3)CCCC2)[nH]c(=O)c1OCc1ccccc1.O=C(O)c1nc(CC2(c3ccccc3)CCCC2)[nH]c(=O)c1OCc1ccccc1
InChIInChI=1S/2C24H24N2O4/c2*27-22-21(30-16-17-9-3-1-4-10-17)20(23(28)29)25-19(26-22)15-24(13-7-8-14-24)18-11-5-2-6-12-18/h2*1-6,9-12H,7-8,13-16H2,(H,28,29)(H,25,26,27)
InChIKeyCUSZNJLIEHANEX-UHFFFAOYSA-N
MW808.93 g/mol
LogP8.20
Rot. Bonds14

About 6-oxo-2-[(1-phenylcyclopentyl)methyl]-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid

6-oxo-2-[(1-phenylcyclopentyl)methyl]-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid (PubChem CID 136509186) has the molecular formula C48H48N4O8 and a molecular weight of 808.93 g/mol. Its IUPAC name is 6-oxo-2-[(1-phenylcyclopentyl)methyl]-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-oxo-2-[(1-phenylcyclopentyl)methyl]-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid
PubChem CID136509186
Molecular FormulaC48H48N4O8
Molecular Weight808.93 g/mol
Exact Mass808.35
IUPAC Name6-oxo-2-[(1-phenylcyclopentyl)methyl]-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(CC2(c3ccccc3)CCCC2)[nH]c(=O)c1OCc1ccccc1.O=C(O)c1nc(CC2(c3ccccc3)CCCC2)[nH]c(=O)c1OCc1ccccc1
InChIInChI=1S/2C24H24N2O4/c2*27-22-21(30-16-17-9-3-1-4-10-17)20(23(28)29)25-19(26-22)15-24(13-7-8-14-24)18-11-5-2-6-12-18/h2*1-6,9-12H,7-8,13-16H2,(H,28,29)(H,25,26,27)
InChIKeyCUSZNJLIEHANEX-UHFFFAOYSA-N
XLogP8.20
TPSA184.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.93
LogP ≤ 58.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-cyclopropyl-N-(2-hydroxyethyl)-6-oxo-5-phenylmethoxy-2-[(1-pyridin-2-ylcyclopentyl)methyl]-1H-pyrimidine-4-carboxamide
CID 136509176
5-butoxy-2-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 136509423
2-[[2-(cyclohexen-1-yl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid
CID 136509211
6-oxo-2-(2-phenylcyclopentyl)-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid
CID 137053482
2-[(1-naphthalen-2-ylcyclopentyl)methyl]-5-phenylmethoxy-1H-pyrimidin-6-one
CID 141405043
5-butoxy-2-[[1-(2,5-dichlorophenyl)cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 136509357
tert-butyl 5-butoxy-2-[[1-[3-(fluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate
CID 136509415
tert-butyl 2-[[1-(4-bromophenyl)cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylate
CID 136509346
3,4-bis(phenylmethoxy)pyridine-2,6-dicarboxylic acid
CID 54512111
2-cyclopropyl-6-[(1-phenylcyclopentyl)methyl]-9-phenylmethoxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 86725957
2,5-dioxo-6-phenylmethoxy-1,3-dihydroimidazo[1,2-a]pyrimidine-7-carboxylic acid
CID 135772687
tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxy]piperidin-4-yl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
CID 137150323

Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-[(1-phenylcyclopentyl)methyl]-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 6-oxo-2-[(1-phenylcyclopentyl)methyl]-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid (CID 136509186) is 6-oxo-2-[(1-phenylcyclopentyl)methyl]-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-oxo-2-[(1-phenylcyclopentyl)methyl]-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-oxo-2-[(1-phenylcyclopentyl)methyl]-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid is O=C(O)c1nc(CC2(c3ccccc3)CCCC2)[nH]c(=O)c1OCc1ccccc1.O=C(O)c1nc(CC2(c3ccccc3)CCCC2)[nH]c(=O)c1OCc1ccccc1.
What is the InChIKey of 6-oxo-2-[(1-phenylcyclopentyl)methyl]-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid?
The InChIKey is CUSZNJLIEHANEX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H24N2O4/c2*27-22-21(30-16-17-9-3-1-4-10-17)20(23(28)29)25-19(26-22)15-24(13-7-8-14-24)18-11-5-2-6-12-18/h2*1-6,9-12H,7-8,13-16H2,(H,28,29)(H,25,26,27).
What are the key properties of 6-oxo-2-[(1-phenylcyclopentyl)methyl]-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid?
6-oxo-2-[(1-phenylcyclopentyl)methyl]-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid has a molecular weight of 808.93 g/mol, XLogP of 8.20, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-[(1-phenylcyclopentyl)methyl]-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 136509186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).