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

C13H19N3O3S2 — CID 43353510

IUPAC2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1c(C)nc(C)nc1SC)C(=O)O
InChIInChI=1S/C13H19N3O3S2/c1-7-10(12(21-4)15-8(2)14-7)11(17)16-9(13(18)19)5-6-20-3/h9H,5-6H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyQZQCVVWLAZYEEW-UHFFFAOYSA-N
MW329.45 g/mol
LogP1.75
Rot. Bonds7

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

2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 43353510) has the molecular formula C13H19N3O3S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID43353510
Molecular FormulaC13H19N3O3S2
Molecular Weight329.45 g/mol
Exact Mass329.09
IUPAC Name2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1c(C)nc(C)nc1SC)C(=O)O
InChIInChI=1S/C13H19N3O3S2/c1-7-10(12(21-4)15-8(2)14-7)11(17)16-9(13(18)19)5-6-20-3/h9H,5-6H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyQZQCVVWLAZYEEW-UHFFFAOYSA-N
XLogP1.75
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.75
H-Bond Donors ≤ 52
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]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 43353510) is 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1c(C)nc(C)nc1SC)C(=O)O.
What is the InChIKey of 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is QZQCVVWLAZYEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S2/c1-7-10(12(21-4)15-8(2)14-7)11(17)16-9(13(18)19)5-6-20-3/h9H,5-6H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid?
2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 329.45 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 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]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 43353510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).