2-methylsulfanyl-N-pyridin-3-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide

C12H9F3N4OS — CID 20913705

IUPAC2-methylsulfanyl-N-pyridin-3-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)Nc2cccnc2)c(C(F)(F)F)n1
InChIInChI=1S/C12H9F3N4OS/c1-21-11-17-6-8(9(19-11)12(13,14)15)10(20)18-7-3-2-4-16-5-7/h2-6H,1H3,(H,18,20)
InChIKeyFATFSLLDLBEIBM-UHFFFAOYSA-N
MW314.29 g/mol
LogP2.86
Rot. Bonds3

About 2-methylsulfanyl-N-pyridin-3-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide

2-methylsulfanyl-N-pyridin-3-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 20913705) has the molecular formula C12H9F3N4OS and a molecular weight of 314.29 g/mol. Its IUPAC name is 2-methylsulfanyl-N-pyridin-3-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-pyridin-3-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID20913705
Molecular FormulaC12H9F3N4OS
Molecular Weight314.29 g/mol
Exact Mass314.04
IUPAC Name2-methylsulfanyl-N-pyridin-3-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)Nc2cccnc2)c(C(F)(F)F)n1
InChIInChI=1S/C12H9F3N4OS/c1-21-11-17-6-8(9(19-11)12(13,14)15)10(20)18-7-3-2-4-16-5-7/h2-6H,1H3,(H,18,20)
InChIKeyFATFSLLDLBEIBM-UHFFFAOYSA-N
XLogP2.86
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-pyridin-3-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-methylsulfanyl-N-pyridin-3-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 20913705) is 2-methylsulfanyl-N-pyridin-3-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-methylsulfanyl-N-pyridin-3-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-methylsulfanyl-N-pyridin-3-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide is CSc1ncc(C(=O)Nc2cccnc2)c(C(F)(F)F)n1.
What is the InChIKey of 2-methylsulfanyl-N-pyridin-3-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is FATFSLLDLBEIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4OS/c1-21-11-17-6-8(9(19-11)12(13,14)15)10(20)18-7-3-2-4-16-5-7/h2-6H,1H3,(H,18,20).
What are the key properties of 2-methylsulfanyl-N-pyridin-3-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-methylsulfanyl-N-pyridin-3-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 314.29 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-pyridin-3-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 20913705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).