5-[(4S)-4-methylhexyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid

C12H18N2O4 — CID 163719035

IUPAC5-[(4S)-4-methylhexyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESCC[C@H](C)CCCc1c(C(=O)O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H18N2O4/c1-3-7(2)5-4-6-8-9(11(16)17)13-12(18)14-10(8)15/h7H,3-6H2,1-2H3,(H,16,17)(H2,13,14,15,18)/t7-/m0/s1
InChIKeyKPWRYVNWDYTQBQ-ZETCQYMHSA-N
MW254.29 g/mol
LogP1.13
Rot. Bonds6

About 5-[(4S)-4-methylhexyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid

5-[(4S)-4-methylhexyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 163719035) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 5-[(4S)-4-methylhexyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-[(4S)-4-methylhexyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
PubChem CID163719035
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name5-[(4S)-4-methylhexyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESCC[C@H](C)CCCc1c(C(=O)O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H18N2O4/c1-3-7(2)5-4-6-8-9(11(16)17)13-12(18)14-10(8)15/h7H,3-6H2,1-2H3,(H,16,17)(H2,13,14,15,18)/t7-/m0/s1
InChIKeyKPWRYVNWDYTQBQ-ZETCQYMHSA-N
XLogP1.13
TPSA103.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 5-[(4S)-4-methylhexyl]-2,4-dioxo-1H-pyrimidine-6-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 5-[(4S)-4-methylhexyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 5-[(4S)-4-methylhexyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (CID 163719035) is 5-[(4S)-4-methylhexyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-[(4S)-4-methylhexyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-[(4S)-4-methylhexyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is CC[C@H](C)CCCc1c(C(=O)O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-[(4S)-4-methylhexyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The InChIKey is KPWRYVNWDYTQBQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-7(2)5-4-6-8-9(11(16)17)13-12(18)14-10(8)15/h7H,3-6H2,1-2H3,(H,16,17)(H2,13,14,15,18)/t7-/m0/s1.
What are the key properties of 5-[(4S)-4-methylhexyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
5-[(4S)-4-methylhexyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-4-methylhexyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 163719035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).