2-methylsulfanyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine-5-carbonitrile

C12H13F3N4S — CID 154580579

IUPAC2-methylsulfanyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N2CCC(C(F)(F)F)CC2)n1
InChIInChI=1S/C12H13F3N4S/c1-20-11-17-7-8(6-16)10(18-11)19-4-2-9(3-5-19)12(13,14)15/h7,9H,2-5H2,1H3
InChIKeyXVTRDJWJSUZEII-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.85
Rot. Bonds2

About 2-methylsulfanyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine-5-carbonitrile

2-methylsulfanyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 154580579) has the molecular formula C12H13F3N4S and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-methylsulfanyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID154580579
Molecular FormulaC12H13F3N4S
Molecular Weight302.33 g/mol
Exact Mass302.08
IUPAC Name2-methylsulfanyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N2CCC(C(F)(F)F)CC2)n1
InChIInChI=1S/C12H13F3N4S/c1-20-11-17-7-8(6-16)10(18-11)19-4-2-9(3-5-19)12(13,14)15/h7,9H,2-5H2,1H3
InChIKeyXVTRDJWJSUZEII-UHFFFAOYSA-N
XLogP2.85
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Amino-2-(4-methyl-1-piperidinyl)-5-pyrimidinecarbonitrile
CID 25020934
2-(4,4-Difluoropiperidin-1-yl)-2-(2-methylsulfanylpyrimidin-5-yl)acetonitrile
CID 58228428
2-(1-Methylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidine
CID 71263345
4-(4,4-Difluoropiperidin-1-yl)-5-methylpyrimidine
CID 118070997
2-[[(4R)-3,3-difluoropiperidin-4-yl]methylamino]pyrimidine-5-carbonitrile
CID 134542859
2-[(3,3-Difluoropiperidin-4-yl)methylamino]pyrimidine-5-carbonitrile
CID 134543580
4-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 153525860
4-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile
CID 167458476
2-chloro-4-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile
CID 167458508
2-Methylsulfanyl-4-piperidin-1-yl-5-(trifluoromethyl)pyrimidine
CID 169848447
2-Methylsulfonyl-4-piperidin-1-yl-5-(trifluoromethyl)pyrimidine
CID 170640103
4-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile
CID 171614050

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-methylsulfanyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine-5-carbonitrile (CID 154580579) is 2-methylsulfanyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine-5-carbonitrile is CSc1ncc(C#N)c(N2CCC(C(F)(F)F)CC2)n1.
What is the InChIKey of 2-methylsulfanyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is XVTRDJWJSUZEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4S/c1-20-11-17-7-8(6-16)10(18-11)19-4-2-9(3-5-19)12(13,14)15/h7,9H,2-5H2,1H3.
What are the key properties of 2-methylsulfanyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine-5-carbonitrile?
2-methylsulfanyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 302.33 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 154580579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).