2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methylbutanoic acid

C13H19N3O3S — CID 43354083

IUPAC2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methylbutanoic acid
SMILESCSc1nc(C)nc(C)c1C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C13H19N3O3S/c1-6(2)10(13(18)19)16-11(17)9-7(3)14-8(4)15-12(9)20-5/h6,10H,1-5H3,(H,16,17)(H,18,19)
InChIKeyRANWJOWURPUAKI-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.65
Rot. Bonds5

About 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methylbutanoic acid

2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 43354083) 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]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methylbutanoic acid
PubChem CID43354083
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methylbutanoic acid
SMILESCSc1nc(C)nc(C)c1C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C13H19N3O3S/c1-6(2)10(13(18)19)16-11(17)9-7(3)14-8(4)15-12(9)20-5/h6,10H,1-5H3,(H,16,17)(H,18,19)
InChIKeyRANWJOWURPUAKI-UHFFFAOYSA-N
XLogP1.65
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 ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methylbutanoic acid (CID 43354083) is 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methylbutanoic acid is CSc1nc(C)nc(C)c1C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is RANWJOWURPUAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-6(2)10(13(18)19)16-11(17)9-7(3)14-8(4)15-12(9)20-5/h6,10H,1-5H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methylbutanoic acid?
2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.65, 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]-3-methylbutanoic acid is sourced from PubChem (CID 43354083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).