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

C14H21N3O3S — CID 43171233

IUPAC2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1c(C)nc(C)nc1SC)C(=O)O
InChIInChI=1S/C14H21N3O3S/c1-6-7(2)11(14(19)20)17-12(18)10-8(3)15-9(4)16-13(10)21-5/h7,11H,6H2,1-5H3,(H,17,18)(H,19,20)
InChIKeyHGZBQTNXHBHTDN-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.04
Rot. Bonds6

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

2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methylpentanoic acid (PubChem CID 43171233) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methylpentanoic acid
PubChem CID43171233
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1c(C)nc(C)nc1SC)C(=O)O
InChIInChI=1S/C14H21N3O3S/c1-6-7(2)11(14(19)20)17-12(18)10-8(3)15-9(4)16-13(10)21-5/h7,11H,6H2,1-5H3,(H,17,18)(H,19,20)
InChIKeyHGZBQTNXHBHTDN-UHFFFAOYSA-N
XLogP2.04
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.04
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-methylpentanoic acid?
The IUPAC name of 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methylpentanoic acid (CID 43171233) is 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methylpentanoic acid is CCC(C)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]-3-methylpentanoic acid?
The InChIKey is HGZBQTNXHBHTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-6-7(2)11(14(19)20)17-12(18)10-8(3)15-9(4)16-13(10)21-5/h7,11H,6H2,1-5H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methylpentanoic acid?
2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methylpentanoic acid has a molecular weight of 311.41 g/mol, XLogP of 2.04, 6 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-methylpentanoic acid is sourced from PubChem (CID 43171233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).