2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-2-methylbutanoic acid

C13H19N3O3S — CID 79793636

IUPAC2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1c(C)nc(C)nc1SC)C(=O)O
InChIInChI=1S/C13H19N3O3S/c1-6-13(4,12(18)19)16-10(17)9-7(2)14-8(3)15-11(9)20-5/h6H2,1-5H3,(H,16,17)(H,18,19)
InChIKeyXRIKRUMPNCZYCI-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.80
Rot. Bonds5

About 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-2-methylbutanoic acid

2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-2-methylbutanoic acid (PubChem CID 79793636) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-2-methylbutanoic acid
PubChem CID79793636
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1c(C)nc(C)nc1SC)C(=O)O
InChIInChI=1S/C13H19N3O3S/c1-6-13(4,12(18)19)16-10(17)9-7(2)14-8(3)15-11(9)20-5/h6H2,1-5H3,(H,16,17)(H,18,19)
InChIKeyXRIKRUMPNCZYCI-UHFFFAOYSA-N
XLogP1.80
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-hydroxy-2-methylpropan-2-yl)-2,4-dimethyl-6-methylsulfanylpyrimidine-5-carboxamide
CID 43500630
3-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-2-methylpropanoic acid
CID 62676218
(2R)-4-amino-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-oxobutanoic acid
CID 107821364
N-(3-hydroxy-2-methylpropyl)-2,4-dimethyl-6-methylsulfanylpyrimidine-5-carboxamide
CID 65037508
N-(5-hydroxy-2,2-dimethylpentyl)-2,4-dimethyl-6-methylsulfanylpyrimidine-5-carboxamide
CID 103899620
4-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methoxybutanoic acid
CID 103152929
methyl 2,4-dimethyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 112725166
N-cyclohexyl-2,4-dimethyl-6-methylsulfanylpyrimidine-5-carboxamide
CID 64593244
N-[2-(hydroxymethyl)phenyl]-2,4-dimethyl-6-methylsulfanylpyrimidine-5-carboxamide
CID 61497884
2-methyl-2-[(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)amino]butanoic acid
CID 120518600
N-(1-hydroxy-2-methylbutan-2-yl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 64555401
2-methyl-2-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 119199794

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-2-methylbutanoic acid?
The IUPAC name of 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-2-methylbutanoic acid (CID 79793636) is 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-2-methylbutanoic acid is CCC(C)(NC(=O)c1c(C)nc(C)nc1SC)C(=O)O.
What is the InChIKey of 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-2-methylbutanoic acid?
The InChIKey is XRIKRUMPNCZYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-6-13(4,12(18)19)16-10(17)9-7(2)14-8(3)15-11(9)20-5/h6H2,1-5H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-2-methylbutanoic acid?
2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-2-methylbutanoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 79793636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).