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

C13H19N3O4S — CID 103152929

IUPAC4-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)c1c(C)nc(C)nc1SC)CC(=O)O
InChIInChI=1S/C13H19N3O4S/c1-7-11(13(21-4)16-8(2)15-7)12(19)14-6-9(20-3)5-10(17)18/h9H,5-6H2,1-4H3,(H,14,19)(H,17,18)
InChIKeyIBWYKEMFMIFJAW-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.03
Rot. Bonds7

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

4-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methoxybutanoic acid (PubChem CID 103152929) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methoxybutanoic acid
PubChem CID103152929
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name4-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)c1c(C)nc(C)nc1SC)CC(=O)O
InChIInChI=1S/C13H19N3O4S/c1-7-11(13(21-4)16-8(2)15-7)12(19)14-6-9(20-3)5-10(17)18/h9H,5-6H2,1-4H3,(H,14,19)(H,17,18)
InChIKeyIBWYKEMFMIFJAW-UHFFFAOYSA-N
XLogP1.03
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-2-methylpropanoic acid
CID 62676218
N-(3-hydroxy-2-methylpropyl)-2,4-dimethyl-6-methylsulfanylpyrimidine-5-carboxamide
CID 65037508
4-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-3-methoxybutanoic acid
CID 103153138
3-methoxy-4-[(2,4,5-trimethylfuran-3-carbonyl)amino]butanoic acid
CID 103153260
3-methoxy-4-[(2,4,6-trifluorobenzoyl)amino]butanoic acid
CID 103153081
(2R)-4-amino-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-oxobutanoic acid
CID 107821364
methyl 2,4-dimethyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 112725166
3-methoxy-4-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid
CID 103152362
2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-2-methylbutanoic acid
CID 79793636
4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methoxybutanoic acid
CID 103153142
N-(5-hydroxy-2,2-dimethylpentyl)-2,4-dimethyl-6-methylsulfanylpyrimidine-5-carboxamide
CID 103899620
2,4-dimethyl-6-methylsulfanyl-N-(1H-pyrazol-5-ylmethyl)pyrimidine-5-carboxamide
CID 61284718

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methoxybutanoic acid?
The IUPAC name of 4-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methoxybutanoic acid (CID 103152929) is 4-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methoxybutanoic acid is COC(CNC(=O)c1c(C)nc(C)nc1SC)CC(=O)O.
What is the InChIKey of 4-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methoxybutanoic acid?
The InChIKey is IBWYKEMFMIFJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-7-11(13(21-4)16-8(2)15-7)12(19)14-6-9(20-3)5-10(17)18/h9H,5-6H2,1-4H3,(H,14,19)(H,17,18).
What are the key properties of 4-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methoxybutanoic acid?
4-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methoxybutanoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methoxybutanoic acid is sourced from PubChem (CID 103152929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).