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

C13H19N3O4S — CID 62041784

IUPAC4-methyl-4-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C13H19N3O4S/c1-7-9(11(21-4)15-12(20)14-7)10(19)16-13(2,3)6-5-8(17)18/h5-6H2,1-4H3,(H,16,19)(H,17,18)(H,14,15,20)
InChIKeyWQSJUZUGNNXPTD-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.17
Rot. Bonds6

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

4-methyl-4-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid (PubChem CID 62041784) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-methyl-4-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid
PubChem CID62041784
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name4-methyl-4-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C13H19N3O4S/c1-7-9(11(21-4)15-12(20)14-7)10(19)16-13(2,3)6-5-8(17)18/h5-6H2,1-4H3,(H,16,19)(H,17,18)(H,14,15,20)
InChIKeyWQSJUZUGNNXPTD-UHFFFAOYSA-N
XLogP1.17
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid?
The IUPAC name of 4-methyl-4-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid (CID 62041784) is 4-methyl-4-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid is CSc1nc(=O)[nH]c(C)c1C(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-methyl-4-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid?
The InChIKey is WQSJUZUGNNXPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-7-9(11(21-4)15-12(20)14-7)10(19)16-13(2,3)6-5-8(17)18/h5-6H2,1-4H3,(H,16,19)(H,17,18)(H,14,15,20).
What are the key properties of 4-methyl-4-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid?
4-methyl-4-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 62041784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).