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

C14H21N3O3S — CID 43170175

IUPAC2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-methylpentanoic acid
SMILESCSc1nc(C)nc(C)c1C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C14H21N3O3S/c1-7(2)6-10(14(19)20)17-12(18)11-8(3)15-9(4)16-13(11)21-5/h7,10H,6H2,1-5H3,(H,17,18)(H,19,20)
InChIKeyIOXMFWTUNRILIV-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.04
Rot. Bonds6

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

2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 43170175) 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]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-methylpentanoic acid
PubChem CID43170175
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-methylpentanoic acid
SMILESCSc1nc(C)nc(C)c1C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C14H21N3O3S/c1-7(2)6-10(14(19)20)17-12(18)11-8(3)15-9(4)16-13(11)21-5/h7,10H,6H2,1-5H3,(H,17,18)(H,19,20)
InChIKeyIOXMFWTUNRILIV-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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Related Compounds

2,4-Dimethyl-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyrimidine-5-carboxylic acid
CID 43514163
N-cycloheptyl-4-methyl-6-(methylsulfanyl)-2-(propan-2-yl)pyrimidine-5-carboxamide
CID 25537692
1-(2,4-Dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)piperidine-4-carboxylic acid
CID 43170477
1-(2,4-Dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 43170956
1-(2,4-Dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)piperidine-2-carboxylic acid
CID 43171087
2-[(2,4-Dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methylpentanoic acid
CID 43171233
4-[(2,4-Dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-methylamino]butanoic acid
CID 43172445
2-Cyclopropyl-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]propanoic acid
CID 43172569
6-[(2,4-Dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]hexanoic acid
CID 43352965
2-[(2,4-Dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 43353510
2-[(2,4-Dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-hydroxybutanoic acid
CID 43353772
2-[(2,4-Dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methylbutanoic acid
CID 43354083

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-methylpentanoic acid (CID 43170175) is 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-methylpentanoic acid is CSc1nc(C)nc(C)c1C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is IOXMFWTUNRILIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-7(2)6-10(14(19)20)17-12(18)11-8(3)15-9(4)16-13(11)21-5/h7,10H,6H2,1-5H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-methylpentanoic acid?
2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-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]-4-methylpentanoic acid is sourced from PubChem (CID 43170175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).