1-[4-methyl-6-prop-2-ynylsulfanyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone

C17H13F3N2OS — CID 2745798

IUPAC1-[4-methyl-6-prop-2-ynylsulfanyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone
SMILESC#CCSc1nc(-c2ccc(C(F)(F)F)cc2)nc(C)c1C(C)=O
InChIInChI=1S/C17H13F3N2OS/c1-4-9-24-16-14(11(3)23)10(2)21-15(22-16)12-5-7-13(8-6-12)17(18,19)20/h1,5-8H,9H2,2-3H3
InChIKeyAQJDKMAYTNSGPY-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.40
Rot. Bonds4

About 1-[4-methyl-6-prop-2-ynylsulfanyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone

1-[4-methyl-6-prop-2-ynylsulfanyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone (PubChem CID 2745798) has the molecular formula C17H13F3N2OS and a molecular weight of 350.37 g/mol. Its IUPAC name is 1-[4-methyl-6-prop-2-ynylsulfanyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-6-prop-2-ynylsulfanyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone
PubChem CID2745798
Molecular FormulaC17H13F3N2OS
Molecular Weight350.37 g/mol
Exact Mass350.07
IUPAC Name1-[4-methyl-6-prop-2-ynylsulfanyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone
SMILESC#CCSc1nc(-c2ccc(C(F)(F)F)cc2)nc(C)c1C(C)=O
InChIInChI=1S/C17H13F3N2OS/c1-4-9-24-16-14(11(3)23)10(2)21-15(22-16)12-5-7-13(8-6-12)17(18,19)20/h1,5-8H,9H2,2-3H3
InChIKeyAQJDKMAYTNSGPY-UHFFFAOYSA-N
XLogP4.40
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-6-prop-2-ynylsulfanyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-methyl-6-prop-2-ynylsulfanyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone (CID 2745798) is 1-[4-methyl-6-prop-2-ynylsulfanyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-methyl-6-prop-2-ynylsulfanyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-methyl-6-prop-2-ynylsulfanyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone is C#CCSc1nc(-c2ccc(C(F)(F)F)cc2)nc(C)c1C(C)=O.
What is the InChIKey of 1-[4-methyl-6-prop-2-ynylsulfanyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone?
The InChIKey is AQJDKMAYTNSGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2OS/c1-4-9-24-16-14(11(3)23)10(2)21-15(22-16)12-5-7-13(8-6-12)17(18,19)20/h1,5-8H,9H2,2-3H3.
What are the key properties of 1-[4-methyl-6-prop-2-ynylsulfanyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone?
1-[4-methyl-6-prop-2-ynylsulfanyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone has a molecular weight of 350.37 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-6-prop-2-ynylsulfanyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 2745798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).