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

C12H15N3O5 — CID 63042550

IUPAC3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCCC(C(=O)O)C1)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C12H15N3O5/c16-9-5-8(14-12(20)15-9)10(17)13-7-3-1-2-6(4-7)11(18)19/h5-7H,1-4H2,(H,13,17)(H,18,19)(H2,14,15,16,20)
InChIKeyRDYQXNGNUAVQDH-UHFFFAOYSA-N
MW281.27 g/mol
LogP-0.56
Rot. Bonds3

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

3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 63042550) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID63042550
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCCC(C(=O)O)C1)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C12H15N3O5/c16-9-5-8(14-12(20)15-9)10(17)13-7-3-1-2-6(4-7)11(18)19/h5-7H,1-4H2,(H,13,17)(H,18,19)(H2,14,15,16,20)
InChIKeyRDYQXNGNUAVQDH-UHFFFAOYSA-N
XLogP-0.56
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 63042550) is 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cyclohexane-1-carboxylic acid is O=C(NC1CCCC(C(=O)O)C1)c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is RDYQXNGNUAVQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c16-9-5-8(14-12(20)15-9)10(17)13-7-3-1-2-6(4-7)11(18)19/h5-7H,1-4H2,(H,13,17)(H,18,19)(H2,14,15,16,20).
What are the key properties of 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cyclohexane-1-carboxylic acid?
3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of -0.56, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63042550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).