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

C12H15N3O4S — CID 81157565

IUPAC1-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]cyclobutane-1-carboxylic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)NC1(C(=O)O)CCC1
InChIInChI=1S/C12H15N3O4S/c1-6-7(9(20-2)14-11(19)13-6)8(16)15-12(10(17)18)4-3-5-12/h3-5H2,1-2H3,(H,15,16)(H,17,18)(H,13,14,19)
InChIKeyVGWVAYPUVKNXKW-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.54
Rot. Bonds4

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

1-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]cyclobutane-1-carboxylic acid (PubChem CID 81157565) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 1-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]cyclobutane-1-carboxylic acid
PubChem CID81157565
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name1-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]cyclobutane-1-carboxylic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)NC1(C(=O)O)CCC1
InChIInChI=1S/C12H15N3O4S/c1-6-7(9(20-2)14-11(19)13-6)8(16)15-12(10(17)18)4-3-5-12/h3-5H2,1-2H3,(H,15,16)(H,17,18)(H,13,14,19)
InChIKeyVGWVAYPUVKNXKW-UHFFFAOYSA-N
XLogP0.54
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]cyclobutane-1-carboxylic acid (CID 81157565) is 1-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]cyclobutane-1-carboxylic acid is CSc1nc(=O)[nH]c(C)c1C(=O)NC1(C(=O)O)CCC1.
What is the InChIKey of 1-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]cyclobutane-1-carboxylic acid?
The InChIKey is VGWVAYPUVKNXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-6-7(9(20-2)14-11(19)13-6)8(16)15-12(10(17)18)4-3-5-12/h3-5H2,1-2H3,(H,15,16)(H,17,18)(H,13,14,19).
What are the key properties of 1-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]cyclobutane-1-carboxylic acid?
1-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]cyclobutane-1-carboxylic acid has a molecular weight of 297.34 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81157565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).