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

C13H17N3O4S — CID 79843737

IUPAC2-[1-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]cyclobutyl]acetic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)NC1(CC(=O)O)CCC1
InChIInChI=1S/C13H17N3O4S/c1-7-9(11(21-2)15-12(20)14-7)10(19)16-13(4-3-5-13)6-8(17)18/h3-6H2,1-2H3,(H,16,19)(H,17,18)(H,14,15,20)
InChIKeyXIVLJBRBFSMAFK-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.93
Rot. Bonds5

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

2-[1-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]cyclobutyl]acetic acid (PubChem CID 79843737) 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)amino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]cyclobutyl]acetic acid
PubChem CID79843737
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name2-[1-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]cyclobutyl]acetic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)NC1(CC(=O)O)CCC1
InChIInChI=1S/C13H17N3O4S/c1-7-9(11(21-2)15-12(20)14-7)10(19)16-13(4-3-5-13)6-8(17)18/h3-6H2,1-2H3,(H,16,19)(H,17,18)(H,14,15,20)
InChIKeyXIVLJBRBFSMAFK-UHFFFAOYSA-N
XLogP0.93
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]cyclobutyl]acetic acid (CID 79843737) is 2-[1-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]cyclobutyl]acetic acid is CSc1nc(=O)[nH]c(C)c1C(=O)NC1(CC(=O)O)CCC1.
What is the InChIKey of 2-[1-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]cyclobutyl]acetic acid?
The InChIKey is XIVLJBRBFSMAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-7-9(11(21-2)15-12(20)14-7)10(19)16-13(4-3-5-13)6-8(17)18/h3-6H2,1-2H3,(H,16,19)(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)amino]cyclobutyl]acetic acid?
2-[1-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]cyclobutyl]acetic acid has a molecular weight of 311.36 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 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)amino]cyclobutyl]acetic acid is sourced from PubChem (CID 79843737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).