1-(4-methoxy-6-methylpyrimidin-2-yl)-3-sulfanylpropan-2-one

C9H12N2O2S — CID 58139196

IUPAC1-(4-methoxy-6-methylpyrimidin-2-yl)-3-sulfanylpropan-2-one
SMILESCOc1cc(C)nc(CC(=O)CS)n1
InChIInChI=1S/C9H12N2O2S/c1-6-3-9(13-2)11-8(10-6)4-7(12)5-14/h3,14H,4-5H2,1-2H3
InChIKeyAHBRWCSLDPZDBE-UHFFFAOYSA-N
MW212.27 g/mol
LogP0.84
Rot. Bonds4

About 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-sulfanylpropan-2-one

1-(4-methoxy-6-methylpyrimidin-2-yl)-3-sulfanylpropan-2-one (PubChem CID 58139196) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(4-methoxy-6-methylpyrimidin-2-yl)-3-sulfanylpropan-2-one
PubChem CID58139196
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name1-(4-methoxy-6-methylpyrimidin-2-yl)-3-sulfanylpropan-2-one
SMILESCOc1cc(C)nc(CC(=O)CS)n1
InChIInChI=1S/C9H12N2O2S/c1-6-3-9(13-2)11-8(10-6)4-7(12)5-14/h3,14H,4-5H2,1-2H3
InChIKeyAHBRWCSLDPZDBE-UHFFFAOYSA-N
XLogP0.84
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4,6-dimethoxypyrimidin-2-yl)pentan-2-one
CID 115355584
tert-butyl 2-(4,6-dimethoxypyrimidin-2-yl)acetate
CID 133060482
diethyl 2-(4-methoxy-6-methylpyrimidin-2-yl)propanedioate
CID 104573497
4-methoxy-6-methyl-2-(2-phenylethyl)pyrimidine
CID 13302362
2-methoxy-6-methylpyridine-4-carboxylic acid;hydrochloride
CID 112756430
4-hydroxy-N-(4-methoxy-6-methylpyrimidin-2-yl)benzenesulfonamide
CID 107601659
2-(4-methoxy-6-methylpyrimidin-2-yl)pentanoic acid
CID 104571914
3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]propanamide
CID 112691754
2-amino-N-(4-methoxy-6-methylpyrimidin-2-yl)ethanesulfonamide
CID 107605614
2-(4-aminophenyl)-N-(4-methoxy-6-methylpyrimidin-2-yl)acetamide
CID 107600198
3-(4,6-dimethoxypyrimidin-2-yl)-2-methylpropanoic acid
CID 105483713
4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]butanamide
CID 112636843

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-sulfanylpropan-2-one?
The IUPAC name of 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-sulfanylpropan-2-one (CID 58139196) is 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-sulfanylpropan-2-one.
What is the SMILES notation for 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-sulfanylpropan-2-one?
The canonical SMILES for 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-sulfanylpropan-2-one is COc1cc(C)nc(CC(=O)CS)n1.
What is the InChIKey of 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-sulfanylpropan-2-one?
The InChIKey is AHBRWCSLDPZDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-6-3-9(13-2)11-8(10-6)4-7(12)5-14/h3,14H,4-5H2,1-2H3.
What are the key properties of 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-sulfanylpropan-2-one?
1-(4-methoxy-6-methylpyrimidin-2-yl)-3-sulfanylpropan-2-one has a molecular weight of 212.27 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-sulfanylpropan-2-one is sourced from PubChem (CID 58139196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).