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

C12H17N3O4S — CID 43353772

IUPAC2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-hydroxybutanoic acid
SMILESCSc1nc(C)nc(C)c1C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C12H17N3O4S/c1-5-8(11(20-4)14-7(3)13-5)10(17)15-9(6(2)16)12(18)19/h6,9,16H,1-4H3,(H,15,17)(H,18,19)
InChIKeyAYAOZSBCOJJWSY-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.38
Rot. Bonds5

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

2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-hydroxybutanoic acid (PubChem CID 43353772) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-hydroxybutanoic acid
PubChem CID43353772
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-hydroxybutanoic acid
SMILESCSc1nc(C)nc(C)c1C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C12H17N3O4S/c1-5-8(11(20-4)14-7(3)13-5)10(17)15-9(6(2)16)12(18)19/h6,9,16H,1-4H3,(H,15,17)(H,18,19)
InChIKeyAYAOZSBCOJJWSY-UHFFFAOYSA-N
XLogP0.38
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-hydroxybutanoic acid (CID 43353772) is 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-hydroxybutanoic acid is CSc1nc(C)nc(C)c1C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-hydroxybutanoic acid?
The InChIKey is AYAOZSBCOJJWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-5-8(11(20-4)14-7(3)13-5)10(17)15-9(6(2)16)12(18)19/h6,9,16H,1-4H3,(H,15,17)(H,18,19).
What are the key properties of 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-hydroxybutanoic acid?
2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-hydroxybutanoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 43353772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).