1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylcyclohexane-1-carboxylic acid

C13H17N3O5 — CID 61289596

IUPAC1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)c2cc(=O)[nH]c(=O)[nH]2)(C(=O)O)C1
InChIInChI=1S/C13H17N3O5/c1-7-3-2-4-13(6-7,11(19)20)16-10(18)8-5-9(17)15-12(21)14-8/h5,7H,2-4,6H2,1H3,(H,16,18)(H,19,20)(H2,14,15,17,21)
InChIKeySCBYEJUMSPYVMC-UHFFFAOYSA-N
MW295.30 g/mol
LogP-0.17
Rot. Bonds3

About 1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylcyclohexane-1-carboxylic acid

1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylcyclohexane-1-carboxylic acid (PubChem CID 61289596) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylcyclohexane-1-carboxylic acid
PubChem CID61289596
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)c2cc(=O)[nH]c(=O)[nH]2)(C(=O)O)C1
InChIInChI=1S/C13H17N3O5/c1-7-3-2-4-13(6-7,11(19)20)16-10(18)8-5-9(17)15-12(21)14-8/h5,7H,2-4,6H2,1H3,(H,16,18)(H,19,20)(H2,14,15,17,21)
InChIKeySCBYEJUMSPYVMC-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 1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylcyclohexane-1-carboxylic acid (CID 61289596) is 1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylcyclohexane-1-carboxylic acid is CC1CCCC(NC(=O)c2cc(=O)[nH]c(=O)[nH]2)(C(=O)O)C1.
What is the InChIKey of 1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is SCBYEJUMSPYVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-7-3-2-4-13(6-7,11(19)20)16-10(18)8-5-9(17)15-12(21)14-8/h5,7H,2-4,6H2,1H3,(H,16,18)(H,19,20)(H2,14,15,17,21).
What are the key properties of 1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylcyclohexane-1-carboxylic acid?
1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-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 1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 61289596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).