2-methylsulfanyl-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one

C9H6F3N3OS — CID 139965607

IUPAC2-methylsulfanyl-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ncc2ccc(=O)n(C(F)(F)F)c2n1
InChIInChI=1S/C9H6F3N3OS/c1-17-8-13-4-5-2-3-6(16)15(7(5)14-8)9(10,11)12/h2-4H,1H3
InChIKeySIDXSOWRNNUCIT-UHFFFAOYSA-N
MW261.23 g/mol
LogP1.99
Rot. Bonds1

About 2-methylsulfanyl-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one

2-methylsulfanyl-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 139965607) has the molecular formula C9H6F3N3OS and a molecular weight of 261.23 g/mol. Its IUPAC name is 2-methylsulfanyl-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-methylsulfanyl-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID139965607
Molecular FormulaC9H6F3N3OS
Molecular Weight261.23 g/mol
Exact Mass261.02
IUPAC Name2-methylsulfanyl-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ncc2ccc(=O)n(C(F)(F)F)c2n1
InChIInChI=1S/C9H6F3N3OS/c1-17-8-13-4-5-2-3-6(16)15(7(5)14-8)9(10,11)12/h2-4H,1H3
InChIKeySIDXSOWRNNUCIT-UHFFFAOYSA-N
XLogP1.99
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-methylsulfanyl-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one (CID 139965607) is 2-methylsulfanyl-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-methylsulfanyl-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-methylsulfanyl-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one is CSc1ncc2ccc(=O)n(C(F)(F)F)c2n1.
What is the InChIKey of 2-methylsulfanyl-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is SIDXSOWRNNUCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3OS/c1-17-8-13-4-5-2-3-6(16)15(7(5)14-8)9(10,11)12/h2-4H,1H3.
What are the key properties of 2-methylsulfanyl-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one?
2-methylsulfanyl-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 261.23 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 139965607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).