2-[1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)azetidin-3-yl]acetic acid

C12H15N3O4S — CID 64603185

IUPAC2-[1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)azetidin-3-yl]acetic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N1CC(CC(=O)O)C1
InChIInChI=1S/C12H15N3O4S/c1-6-9(10(20-2)14-12(19)13-6)11(18)15-4-7(5-15)3-8(16)17/h7H,3-5H2,1-2H3,(H,16,17)(H,13,14,19)
InChIKeyWNILSYMIZCSQKY-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.35
Rot. Bonds4

About 2-[1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)azetidin-3-yl]acetic acid

2-[1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)azetidin-3-yl]acetic acid (PubChem CID 64603185) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 2-[1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)azetidin-3-yl]acetic acid
PubChem CID64603185
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name2-[1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)azetidin-3-yl]acetic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N1CC(CC(=O)O)C1
InChIInChI=1S/C12H15N3O4S/c1-6-9(10(20-2)14-12(19)13-6)11(18)15-4-7(5-15)3-8(16)17/h7H,3-5H2,1-2H3,(H,16,17)(H,13,14,19)
InChIKeyWNILSYMIZCSQKY-UHFFFAOYSA-N
XLogP0.35
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.35
H-Bond Donors ≤ 52
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)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)azetidin-3-yl]acetic acid (CID 64603185) is 2-[1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)azetidin-3-yl]acetic acid is CSc1nc(=O)[nH]c(C)c1C(=O)N1CC(CC(=O)O)C1.
What is the InChIKey of 2-[1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)azetidin-3-yl]acetic acid?
The InChIKey is WNILSYMIZCSQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-6-9(10(20-2)14-12(19)13-6)11(18)15-4-7(5-15)3-8(16)17/h7H,3-5H2,1-2H3,(H,16,17)(H,13,14,19).
What are the key properties of 2-[1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)azetidin-3-yl]acetic acid?
2-[1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)azetidin-3-yl]acetic acid has a molecular weight of 297.34 g/mol, XLogP of 0.35, 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)azetidin-3-yl]acetic acid is sourced from PubChem (CID 64603185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).