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

C7H5N3O4 — CID 82400687

IUPAC6-(cyanomethyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid
SMILESN#CCc1[nH]c(=O)[nH]c(=O)c1C(=O)O
InChIInChI=1S/C7H5N3O4/c8-2-1-3-4(6(12)13)5(11)10-7(14)9-3/h1H2,(H,12,13)(H2,9,10,11,14)
InChIKeyIDVBCHOOVZVYSA-UHFFFAOYSA-N
MW195.13 g/mol
LogP-1.17
Rot. Bonds2

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

6-(cyanomethyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 82400687) has the molecular formula C7H5N3O4 and a molecular weight of 195.13 g/mol. Its IUPAC name is 6-(cyanomethyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-(cyanomethyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid
PubChem CID82400687
Molecular FormulaC7H5N3O4
Molecular Weight195.13 g/mol
Exact Mass195.03
IUPAC Name6-(cyanomethyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid
SMILESN#CCc1[nH]c(=O)[nH]c(=O)c1C(=O)O
InChIInChI=1S/C7H5N3O4/c8-2-1-3-4(6(12)13)5(11)10-7(14)9-3/h1H2,(H,12,13)(H2,9,10,11,14)
InChIKeyIDVBCHOOVZVYSA-UHFFFAOYSA-N
XLogP-1.17
TPSA126.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.13
LogP ≤ 5-1.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-(cyanomethyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-Dihydroxy-6-methylpyrimidine-5-carboxylic acid
CID 327176
6-(2-methylpropyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid
CID 150802658
6-(1-aminoethyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid
CID 152163324
6-Ethyl-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CID 125452059

Frequently Asked Questions

What is the IUPAC name of 6-(cyanomethyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-(cyanomethyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid (CID 82400687) is 6-(cyanomethyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-(cyanomethyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-(cyanomethyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid is N#CCc1[nH]c(=O)[nH]c(=O)c1C(=O)O.
What is the InChIKey of 6-(cyanomethyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is IDVBCHOOVZVYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O4/c8-2-1-3-4(6(12)13)5(11)10-7(14)9-3/h1H2,(H,12,13)(H2,9,10,11,14).
What are the key properties of 6-(cyanomethyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid?
6-(cyanomethyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 195.13 g/mol, XLogP of -1.17, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyanomethyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 82400687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).