5-(3-acetylcyclohexyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid

C13H16N2O5 — CID 70544353

IUPAC5-(3-acetylcyclohexyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESCC(=O)C1CCCC(c2c(C(=O)O)[nH]c(=O)[nH]c2=O)C1
InChIInChI=1S/C13H16N2O5/c1-6(16)7-3-2-4-8(5-7)9-10(12(18)19)14-13(20)15-11(9)17/h7-8H,2-5H2,1H3,(H,18,19)(H2,14,15,17,20)
InChIKeyOPEQHZZTLJJDQN-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.62
Rot. Bonds3

About 5-(3-acetylcyclohexyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid

5-(3-acetylcyclohexyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 70544353) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 5-(3-acetylcyclohexyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-(3-acetylcyclohexyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
PubChem CID70544353
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name5-(3-acetylcyclohexyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESCC(=O)C1CCCC(c2c(C(=O)O)[nH]c(=O)[nH]c2=O)C1
InChIInChI=1S/C13H16N2O5/c1-6(16)7-3-2-4-8(5-7)9-10(12(18)19)14-13(20)15-11(9)17/h7-8H,2-5H2,1H3,(H,18,19)(H2,14,15,17,20)
InChIKeyOPEQHZZTLJJDQN-UHFFFAOYSA-N
XLogP0.62
TPSA120.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3,3-Dimethylbutyl)-2,6-Dioxo-1,2,3,6-Tetrahydropyrimidine-4-Carboxylic Acid
CID 71816171
2,4-dioxo-5-pentyl-1H-pyrimidine-6-carboxylic acid
CID 70494523
5-(5-methoxy-4-methylpentyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
CID 145510101
5-[(4S)-4-methylhexyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
CID 163719035
potassium;5-(3-carboxycyclohexyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;hydride
CID 173433320
5-(3-carboxycyclohexyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
CID 70546547
6-(3,5-dimethylcyclohexanecarbonyl)-5-ethyl-1H-pyrimidine-2,4-dione
CID 140917709

Frequently Asked Questions

What is the IUPAC name of 5-(3-acetylcyclohexyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 5-(3-acetylcyclohexyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (CID 70544353) is 5-(3-acetylcyclohexyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-(3-acetylcyclohexyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-(3-acetylcyclohexyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is CC(=O)C1CCCC(c2c(C(=O)O)[nH]c(=O)[nH]c2=O)C1.
What is the InChIKey of 5-(3-acetylcyclohexyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The InChIKey is OPEQHZZTLJJDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-6(16)7-3-2-4-8(5-7)9-10(12(18)19)14-13(20)15-11(9)17/h7-8H,2-5H2,1H3,(H,18,19)(H2,14,15,17,20).
What are the key properties of 5-(3-acetylcyclohexyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
5-(3-acetylcyclohexyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 0.62, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-acetylcyclohexyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 70544353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).