2-tert-butyl-5-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxylic acid

C10H14N2O4 — CID 136648847

IUPAC2-tert-butyl-5-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCC(C)(C)c1nc(C(=O)O)c(CO)c(=O)[nH]1
InChIInChI=1S/C10H14N2O4/c1-10(2,3)9-11-6(8(15)16)5(4-13)7(14)12-9/h13H,4H2,1-3H3,(H,15,16)(H,11,12,14)
InChIKeyGWGOGMSPUCRVMA-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.26
Rot. Bonds2

About 2-tert-butyl-5-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxylic acid

2-tert-butyl-5-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 136648847) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-tert-butyl-5-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-5-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID136648847
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name2-tert-butyl-5-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCC(C)(C)c1nc(C(=O)O)c(CO)c(=O)[nH]1
InChIInChI=1S/C10H14N2O4/c1-10(2,3)9-11-6(8(15)16)5(4-13)7(14)12-9/h13H,4H2,1-3H3,(H,15,16)(H,11,12,14)
InChIKeyGWGOGMSPUCRVMA-UHFFFAOYSA-N
XLogP0.26
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-tert-butyl-5-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-5-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 136648847) is 2-tert-butyl-5-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-5-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-5-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxylic acid is CC(C)(C)c1nc(C(=O)O)c(CO)c(=O)[nH]1.
What is the InChIKey of 2-tert-butyl-5-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is GWGOGMSPUCRVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-10(2,3)9-11-6(8(15)16)5(4-13)7(14)12-9/h13H,4H2,1-3H3,(H,15,16)(H,11,12,14).
What are the key properties of 2-tert-butyl-5-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxylic acid?
2-tert-butyl-5-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 226.23 g/mol, XLogP of 0.26, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 136648847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).