1-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-one

C9H12N2OS — CID 2303445

IUPAC1-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-one
SMILESCC(=O)CSc1nc(C)cc(C)n1
InChIInChI=1S/C9H12N2OS/c1-6-4-7(2)11-9(10-6)13-5-8(3)12/h4H,5H2,1-3H3
InChIKeyBRXZVEDIAJUHAC-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.77
Rot. Bonds3

About 1-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-one

1-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-one (PubChem CID 2303445) has the molecular formula C9H12N2OS and a molecular weight of 196.27 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-one
PubChem CID2303445
Molecular FormulaC9H12N2OS
Molecular Weight196.27 g/mol
Exact Mass196.07
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-one
SMILESCC(=O)CSc1nc(C)cc(C)n1
InChIInChI=1S/C9H12N2OS/c1-6-4-7(2)11-9(10-6)13-5-8(3)12/h4H,5H2,1-3H3
InChIKeyBRXZVEDIAJUHAC-UHFFFAOYSA-N
XLogP1.77
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]acetohydrazide
CID 668161
2-((4,6-Dimethyl-2-pyrimidinyl)thio)acetic acid
CID 41567
3-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]-N-ethylpropanamide
CID 6483849
4,6-Dimethyl-2-(methylsulfanyl)pyrimidine
CID 12343174
Methyl 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetate
CID 809277
(4,5-Dihydro-thiazol-2-yl)-(4,6-dimethyl-pyrimidin-2-yl)-amine
CID 899477
(4,6-Dimethylpyrimidin-2-ylsulfanyl)acetic acid ethyl ester
CID 2179971
2-(4,6-Dimethylpyrimidin-2-yl)sulfanylacetamide
CID 840853
Acetic acid, ((4-methyl-6-(trifluoromethyl)-2-pyrimidinyl)thio)-
CID 610353
2-(4,6-Dimethylpyrimidin-2-yl)sulfanylethanol
CID 587836
3-[(4,6-dimethyl-2-pyrimidinyl)thio]-N,N-dimethylpropanamide
CID 653464
2-(2-Ethanesulfonyl-ethylsulfanyl)-4,6-dimethyl-pyrimidine
CID 656348

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-one?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-one (CID 2303445) is 1-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-one.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-one?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-one is CC(=O)CSc1nc(C)cc(C)n1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-one?
The InChIKey is BRXZVEDIAJUHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-6-4-7(2)11-9(10-6)13-5-8(3)12/h4H,5H2,1-3H3.
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-one?
1-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-one has a molecular weight of 196.27 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-one is sourced from PubChem (CID 2303445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).