3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid

C11H15N3O4S — CID 43172720

IUPAC3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)NC(C)CC(=O)O
InChIInChI=1S/C11H15N3O4S/c1-5(4-7(15)16)12-9(17)8-6(2)13-11(18)14-10(8)19-3/h5H,4H2,1-3H3,(H,12,17)(H,15,16)(H,13,14,18)
InChIKeyDRMSLEXTCBVLQC-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.39
Rot. Bonds5

About 3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid

3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid (PubChem CID 43172720) has the molecular formula C11H15N3O4S and a molecular weight of 285.32 g/mol. Its IUPAC name is 3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
PubChem CID43172720
Molecular FormulaC11H15N3O4S
Molecular Weight285.32 g/mol
Exact Mass285.08
IUPAC Name3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)NC(C)CC(=O)O
InChIInChI=1S/C11H15N3O4S/c1-5(4-7(15)16)12-9(17)8-6(2)13-11(18)14-10(8)19-3/h5H,4H2,1-3H3,(H,12,17)(H,15,16)(H,13,14,18)
InChIKeyDRMSLEXTCBVLQC-UHFFFAOYSA-N
XLogP0.39
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid?
The IUPAC name of 3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid (CID 43172720) is 3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid is CSc1nc(=O)[nH]c(C)c1C(=O)NC(C)CC(=O)O.
What is the InChIKey of 3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid?
The InChIKey is DRMSLEXTCBVLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-5(4-7(15)16)12-9(17)8-6(2)13-11(18)14-10(8)19-3/h5H,4H2,1-3H3,(H,12,17)(H,15,16)(H,13,14,18).
What are the key properties of 3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid?
3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid has a molecular weight of 285.32 g/mol, XLogP of 0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid is sourced from PubChem (CID 43172720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).