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

C11H15N3O3S — CID 43354879

IUPAC3-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]propanoic acid
SMILESCSc1nc(C)nc(C)c1C(=O)NCCC(=O)O
InChIInChI=1S/C11H15N3O3S/c1-6-9(10(17)12-5-4-8(15)16)11(18-3)14-7(2)13-6/h4-5H2,1-3H3,(H,12,17)(H,15,16)
InChIKeyLQSJVVHNZKDSBP-UHFFFAOYSA-N
MW269.33 g/mol
LogP1.02
Rot. Bonds5

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

3-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]propanoic acid (PubChem CID 43354879) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 3-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]propanoic acid
PubChem CID43354879
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name3-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]propanoic acid
SMILESCSc1nc(C)nc(C)c1C(=O)NCCC(=O)O
InChIInChI=1S/C11H15N3O3S/c1-6-9(10(17)12-5-4-8(15)16)11(18-3)14-7(2)13-6/h4-5H2,1-3H3,(H,12,17)(H,15,16)
InChIKeyLQSJVVHNZKDSBP-UHFFFAOYSA-N
XLogP1.02
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]propanoic acid (CID 43354879) is 3-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]propanoic acid is CSc1nc(C)nc(C)c1C(=O)NCCC(=O)O.
What is the InChIKey of 3-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]propanoic acid?
The InChIKey is LQSJVVHNZKDSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-6-9(10(17)12-5-4-8(15)16)11(18-3)14-7(2)13-6/h4-5H2,1-3H3,(H,12,17)(H,15,16).
What are the key properties of 3-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]propanoic acid?
3-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]propanoic acid has a molecular weight of 269.33 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 43354879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).