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

C10H13N3O5S — CID 24710414

IUPAC2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C10H13N3O5S/c1-19-3-2-5(9(16)17)11-8(15)6-4-7(14)13-10(18)12-6/h4-5H,2-3H2,1H3,(H,11,15)(H,16,17)(H2,12,13,14,18)
InChIKeyPVOFWSZCHBFGPB-UHFFFAOYSA-N
MW287.30 g/mol
LogP-1.00
Rot. Bonds6

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

2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 24710414) has the molecular formula C10H13N3O5S and a molecular weight of 287.30 g/mol. Its IUPAC name is 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID24710414
Molecular FormulaC10H13N3O5S
Molecular Weight287.30 g/mol
Exact Mass287.06
IUPAC Name2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C10H13N3O5S/c1-19-3-2-5(9(16)17)11-8(15)6-4-7(14)13-10(18)12-6/h4-5H,2-3H2,1H3,(H,11,15)(H,16,17)(H2,12,13,14,18)
InChIKeyPVOFWSZCHBFGPB-UHFFFAOYSA-N
XLogP-1.00
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic 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-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 24710414) is 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C(=O)O.
What is the InChIKey of 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is PVOFWSZCHBFGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5S/c1-19-3-2-5(9(16)17)11-8(15)6-4-7(14)13-10(18)12-6/h4-5H,2-3H2,1H3,(H,11,15)(H,16,17)(H2,12,13,14,18).
What are the key properties of 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid?
2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 287.30 g/mol, XLogP of -1.00, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 24710414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).