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

C12H14N2O6 — CID 70546547

IUPAC5-(3-carboxycyclohexyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESO=C(O)c1[nH]c(=O)[nH]c(=O)c1C1CCCC(C(=O)O)C1
InChIInChI=1S/C12H14N2O6/c15-9-7(8(11(18)19)13-12(20)14-9)5-2-1-3-6(4-5)10(16)17/h5-6H,1-4H2,(H,16,17)(H,18,19)(H2,13,14,15,20)
InChIKeyKTMMFOUIXLTRDB-UHFFFAOYSA-N
MW282.25 g/mol
LogP0.12
Rot. Bonds3

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

5-(3-carboxycyclohexyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 70546547) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 5-(3-carboxycyclohexyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-(3-carboxycyclohexyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
PubChem CID70546547
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name5-(3-carboxycyclohexyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESO=C(O)c1[nH]c(=O)[nH]c(=O)c1C1CCCC(C(=O)O)C1
InChIInChI=1S/C12H14N2O6/c15-9-7(8(11(18)19)13-12(20)14-9)5-2-1-3-6(4-5)10(16)17/h5-6H,1-4H2,(H,16,17)(H,18,19)(H2,13,14,15,20)
InChIKeyKTMMFOUIXLTRDB-UHFFFAOYSA-N
XLogP0.12
TPSA140.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-carboxycyclohexyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 5-(3-carboxycyclohexyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (CID 70546547) is 5-(3-carboxycyclohexyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-(3-carboxycyclohexyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-(3-carboxycyclohexyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is O=C(O)c1[nH]c(=O)[nH]c(=O)c1C1CCCC(C(=O)O)C1.
What is the InChIKey of 5-(3-carboxycyclohexyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The InChIKey is KTMMFOUIXLTRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c15-9-7(8(11(18)19)13-12(20)14-9)5-2-1-3-6(4-5)10(16)17/h5-6H,1-4H2,(H,16,17)(H,18,19)(H2,13,14,15,20).
What are the key properties of 5-(3-carboxycyclohexyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
5-(3-carboxycyclohexyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid has a molecular weight of 282.25 g/mol, XLogP of 0.12, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-carboxycyclohexyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 70546547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).