2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid

C13H17N3O5 — CID 83211015

IUPAC2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1NC(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H17N3O5/c1-13(11(19)20)5-3-2-4-8(13)15-9(17)7-6-14-12(21)16-10(7)18/h6,8H,2-5H2,1H3,(H,15,17)(H,19,20)(H2,14,16,18,21)
InChIKeyPIRHHVWNMGLFMX-UHFFFAOYSA-N
MW295.30 g/mol
LogP-0.17
Rot. Bonds3

About 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid

2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 83211015) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid
PubChem CID83211015
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1NC(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H17N3O5/c1-13(11(19)20)5-3-2-4-8(13)15-9(17)7-6-14-12(21)16-10(7)18/h6,8H,2-5H2,1H3,(H,15,17)(H,19,20)(H2,14,16,18,21)
InChIKeyPIRHHVWNMGLFMX-UHFFFAOYSA-N
XLogP-0.17
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid (CID 83211015) is 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCCCC1NC(=O)c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is PIRHHVWNMGLFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-13(11(19)20)5-3-2-4-8(13)15-9(17)7-6-14-12(21)16-10(7)18/h6,8H,2-5H2,1H3,(H,15,17)(H,19,20)(H2,14,16,18,21).
What are the key properties of 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid?
2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of -0.17, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 83211015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).