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

C25H24N2O4 — CID 136509211

IUPAC2-[[2-(cyclohexen-1-yl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(Cc2ccccc2C2=CCCCC2)[nH]c(=O)c1OCc1ccccc1
InChIInChI=1S/C25H24N2O4/c28-24-23(31-16-17-9-3-1-4-10-17)22(25(29)30)26-21(27-24)15-19-13-7-8-14-20(19)18-11-5-2-6-12-18/h1,3-4,7-11,13-14H,2,5-6,12,15-16H2,(H,29,30)(H,26,27,28)
InChIKeySOZRMXVKVVVBKA-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.60
Rot. Bonds7

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

2-[[2-(cyclohexen-1-yl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid (PubChem CID 136509211) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[[2-(cyclohexen-1-yl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(cyclohexen-1-yl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid
PubChem CID136509211
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name2-[[2-(cyclohexen-1-yl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(Cc2ccccc2C2=CCCCC2)[nH]c(=O)c1OCc1ccccc1
InChIInChI=1S/C25H24N2O4/c28-24-23(31-16-17-9-3-1-4-10-17)22(25(29)30)26-21(27-24)15-19-13-7-8-14-20(19)18-11-5-2-6-12-18/h1,3-4,7-11,13-14H,2,5-6,12,15-16H2,(H,29,30)(H,26,27,28)
InChIKeySOZRMXVKVVVBKA-UHFFFAOYSA-N
XLogP4.60
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(cyclohexen-1-yl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid with MolForge

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Related Compounds

6-oxo-2-[(1-phenylcyclopentyl)methyl]-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid
CID 136509186
6-oxo-2-(2-phenylcyclopentyl)-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid
CID 137053482
tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxy]piperidin-4-yl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
CID 137150323
5-butoxy-6-oxo-2-[(3-phenyl-2-pyridinyl)methyl]-1H-pyrimidine-4-carboxylic acid
CID 136509331
methyl 2-cyclopropyl-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
CID 137027779
3,4-bis(phenylmethoxy)pyridine-2,6-dicarboxylic acid
CID 54512111
2-[4-(bromomethyl)phenyl]-6-oxo-5-(phenylmethoxymethoxy)-1H-pyrimidine-4-carboxylic acid
CID 136650355
N-cyclopropyl-N-(2-hydroxyethyl)-6-oxo-5-phenylmethoxy-2-[(1-pyridin-2-ylcyclopentyl)methyl]-1H-pyrimidine-4-carboxamide
CID 136509176
2-(cyclopenten-1-yl)-6-(methoxymethyl)benzoic acid
CID 170757611
2,5-dioxo-6-phenylmethoxy-1,3-dihydroimidazo[1,2-a]pyrimidine-7-carboxylic acid
CID 135772687
2-[(S)-[2-(cyclohepten-1-yl)phenyl]methylsulfinyl]acetamide
CID 129365022
tert-butyl 6-oxo-2-(2-phenylcyclopentyl)-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
CID 137069087

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclohexen-1-yl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[[2-(cyclohexen-1-yl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid (CID 136509211) is 2-[[2-(cyclohexen-1-yl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[[2-(cyclohexen-1-yl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[[2-(cyclohexen-1-yl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid is O=C(O)c1nc(Cc2ccccc2C2=CCCCC2)[nH]c(=O)c1OCc1ccccc1.
What is the InChIKey of 2-[[2-(cyclohexen-1-yl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid?
The InChIKey is SOZRMXVKVVVBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c28-24-23(31-16-17-9-3-1-4-10-17)22(25(29)30)26-21(27-24)15-19-13-7-8-14-20(19)18-11-5-2-6-12-18/h1,3-4,7-11,13-14H,2,5-6,12,15-16H2,(H,29,30)(H,26,27,28).
What are the key properties of 2-[[2-(cyclohexen-1-yl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid?
2-[[2-(cyclohexen-1-yl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid has a molecular weight of 416.48 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclohexen-1-yl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 136509211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).