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

C13H19N3O4S — CID 104682064

IUPAC2-methyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C13H19N3O4S/c1-7(12(18)19)5-4-6-14-10(17)9-8(2)15-13(20)16-11(9)21-3/h7H,4-6H2,1-3H3,(H,14,17)(H,18,19)(H,15,16,20)
InChIKeyWDGYOEPGYJVKOT-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.03
Rot. Bonds7

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

2-methyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid (PubChem CID 104682064) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-methyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid
PubChem CID104682064
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name2-methyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C13H19N3O4S/c1-7(12(18)19)5-4-6-14-10(17)9-8(2)15-13(20)16-11(9)21-3/h7H,4-6H2,1-3H3,(H,14,17)(H,18,19)(H,15,16,20)
InChIKeyWDGYOEPGYJVKOT-UHFFFAOYSA-N
XLogP1.03
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-hydroxypropyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 43500355
(2S)-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]hexanoic acid
CID 107144153
N-(3-hydroxy-2-methylpropyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 65037506
2-hydroxy-2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid
CID 66172177
N-(3-hydroxy-4-methoxybutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 103876794
N-(2-hydroxy-3-methylbutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 115746127
5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]hexanoic acid
CID 82845059
2-[2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]ethoxy]acetic acid
CID 79457503
4-methyl-N-(4-methylpentyl)-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
CID 86927368
N-[1-(hydroxymethyl)cyclopentyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 62517553
6-methyl-N-[(3-methyloxetan-3-yl)methyl]-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 79487205
3-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-2-methylpropanoic acid
CID 62676218

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid?
The IUPAC name of 2-methyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid (CID 104682064) is 2-methyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 2-methyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid?
The canonical SMILES for 2-methyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid is CSc1nc(=O)[nH]c(C)c1C(=O)NCCCC(C)C(=O)O.
What is the InChIKey of 2-methyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid?
The InChIKey is WDGYOEPGYJVKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-7(12(18)19)5-4-6-14-10(17)9-8(2)15-13(20)16-11(9)21-3/h7H,4-6H2,1-3H3,(H,14,17)(H,18,19)(H,15,16,20).
What are the key properties of 2-methyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid?
2-methyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 104682064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).