2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanal

C9H9F3N2OS — CID 18966143

IUPAC2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanal
SMILESCc1cc(C(F)(F)F)nc(SC(C)C=O)n1
InChIInChI=1S/C9H9F3N2OS/c1-5-3-7(9(10,11)12)14-8(13-5)16-6(2)4-15/h3-4,6H,1-2H3
InChIKeyRFQPYJUIGNAAEW-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.48
Rot. Bonds3

About 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanal

2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanal (PubChem CID 18966143) has the molecular formula C9H9F3N2OS and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanal.

Molecular Properties

Compound Name2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanal
PubChem CID18966143
Molecular FormulaC9H9F3N2OS
Molecular Weight250.25 g/mol
Exact Mass250.04
IUPAC Name2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanal
SMILESCc1cc(C(F)(F)F)nc(SC(C)C=O)n1
InChIInChI=1S/C9H9F3N2OS/c1-5-3-7(9(10,11)12)14-8(13-5)16-6(2)4-15/h3-4,6H,1-2H3
InChIKeyRFQPYJUIGNAAEW-UHFFFAOYSA-N
XLogP2.48
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-((4,6-Dimethyl-2-pyrimidinyl)thio)acetic acid
CID 41567
Methyl 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetate
CID 809277
(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-(4,6-Dimethyl-pyrimidin-2-ylsulfanyl)-butyric acid
CID 2917118
N-(5-methyl-4-oxo-4,5-dihydro-1,3-thiazol-2-yl)-2-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 2976289
2-(4,6-Dimethyl-pyrimidin-2-ylsulfanyl)-propionic acid
CID 2772428
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 975959
4-Methyl-2-(methylthio)-6-(trifluoromethyl)pyrimidine
CID 10375758

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanal?
The IUPAC name of 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanal (CID 18966143) is 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanal.
What is the SMILES notation for 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanal?
The canonical SMILES for 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanal is Cc1cc(C(F)(F)F)nc(SC(C)C=O)n1.
What is the InChIKey of 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanal?
The InChIKey is RFQPYJUIGNAAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2OS/c1-5-3-7(9(10,11)12)14-8(13-5)16-6(2)4-15/h3-4,6H,1-2H3.
What are the key properties of 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanal?
2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanal has a molecular weight of 250.25 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanal is sourced from PubChem (CID 18966143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).