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

C13H19N3O4S — CID 60829050

IUPAC2-[butan-2-yl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1c(SC)nc(=O)[nH]c1C
InChIInChI=1S/C13H19N3O4S/c1-5-7(2)16(6-9(17)18)12(19)10-8(3)14-13(20)15-11(10)21-4/h7H,5-6H2,1-4H3,(H,17,18)(H,14,15,20)
InChIKeyXVZNQJQYPIMQJC-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.13
Rot. Bonds6

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

2-[butan-2-yl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid (PubChem CID 60829050) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[butan-2-yl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid
PubChem CID60829050
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name2-[butan-2-yl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1c(SC)nc(=O)[nH]c1C
InChIInChI=1S/C13H19N3O4S/c1-5-7(2)16(6-9(17)18)12(19)10-8(3)14-13(20)15-11(10)21-4/h7H,5-6H2,1-4H3,(H,17,18)(H,14,15,20)
InChIKeyXVZNQJQYPIMQJC-UHFFFAOYSA-N
XLogP1.13
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid (CID 60829050) is 2-[butan-2-yl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)c1c(SC)nc(=O)[nH]c1C.
What is the InChIKey of 2-[butan-2-yl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid?
The InChIKey is XVZNQJQYPIMQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-5-7(2)16(6-9(17)18)12(19)10-8(3)14-13(20)15-11(10)21-4/h7H,5-6H2,1-4H3,(H,17,18)(H,14,15,20).
What are the key properties of 2-[butan-2-yl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid?
2-[butan-2-yl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid has a molecular weight of 313.38 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid is sourced from PubChem (CID 60829050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).