2-[1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidin-2-yl]acetic acid

C13H17N3O4S — CID 61370862

IUPAC2-[1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidin-2-yl]acetic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N1CCCC1CC(=O)O
InChIInChI=1S/C13H17N3O4S/c1-7-10(11(21-2)15-13(20)14-7)12(19)16-5-3-4-8(16)6-9(17)18/h8H,3-6H2,1-2H3,(H,17,18)(H,14,15,20)
InChIKeyOIWXEXJOIKTRRK-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.88
Rot. Bonds4

About 2-[1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidin-2-yl]acetic acid

2-[1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidin-2-yl]acetic acid (PubChem CID 61370862) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidin-2-yl]acetic acid
PubChem CID61370862
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name2-[1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidin-2-yl]acetic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N1CCCC1CC(=O)O
InChIInChI=1S/C13H17N3O4S/c1-7-10(11(21-2)15-13(20)14-7)12(19)16-5-3-4-8(16)6-9(17)18/h8H,3-6H2,1-2H3,(H,17,18)(H,14,15,20)
InChIKeyOIWXEXJOIKTRRK-UHFFFAOYSA-N
XLogP0.88
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidin-2-yl]acetic 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-[1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidin-2-yl]acetic acid (CID 61370862) is 2-[1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidin-2-yl]acetic acid is CSc1nc(=O)[nH]c(C)c1C(=O)N1CCCC1CC(=O)O.
What is the InChIKey of 2-[1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is OIWXEXJOIKTRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-7-10(11(21-2)15-13(20)14-7)12(19)16-5-3-4-8(16)6-9(17)18/h8H,3-6H2,1-2H3,(H,17,18)(H,14,15,20).
What are the key properties of 2-[1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidin-2-yl]acetic acid?
2-[1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 311.36 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61370862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).