4-[3-(difluoromethyl)azetidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile

C10H10F2N4S — CID 171326424

IUPAC4-[3-(difluoromethyl)azetidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N2CC(C(F)F)C2)n1
InChIInChI=1S/C10H10F2N4S/c1-17-10-14-3-6(2-13)9(15-10)16-4-7(5-16)8(11)12/h3,7-8H,4-5H2,1H3
InChIKeyKZNDJPMJAQOZPY-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.77
Rot. Bonds3

About 4-[3-(difluoromethyl)azetidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile

4-[3-(difluoromethyl)azetidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 171326424) has the molecular formula C10H10F2N4S and a molecular weight of 256.28 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)azetidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[3-(difluoromethyl)azetidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID171326424
Molecular FormulaC10H10F2N4S
Molecular Weight256.28 g/mol
Exact Mass256.06
IUPAC Name4-[3-(difluoromethyl)azetidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N2CC(C(F)F)C2)n1
InChIInChI=1S/C10H10F2N4S/c1-17-10-14-3-6(2-13)9(15-10)16-4-7(5-16)8(11)12/h3,7-8H,4-5H2,1H3
InChIKeyKZNDJPMJAQOZPY-UHFFFAOYSA-N
XLogP1.77
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Amino-2-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 295757
4-Amino-2-(ethylthio)-5-pyrimidinecarbonitrile
CID 9550174
2,4-Bis[2-cyanopropyl(methyl)amino]pyrimidine-5-carbonitrile
CID 126840341
2-Chloro-4-[methyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbonitrile
CID 22390650
N'-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)-N,N-dimethylformamidine
CID 58318932
N'-(5-Cyano-2-heptafluoropropyl-pyrimidin-4-yl)-N,N-dimethyl-formamidine
CID 86614625
4-(3,3-Difluoroazetidin-1-yl)-5-methylpyrimidine;ethane
CID 144316325
2-Methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine
CID 162540627
2-(1-Methylazetidin-3-yl)-5-(trifluoromethyl)pyrimidine
CID 166469741
N-ethyl-2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine
CID 168894023
4-(Azetidin-1-yl)-5-methyl-2-(trifluoromethyl)pyrimidine
CID 169072227
1-[2-Chloro-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile
CID 169118770

Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethyl)azetidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[3-(difluoromethyl)azetidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile (CID 171326424) is 4-[3-(difluoromethyl)azetidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[3-(difluoromethyl)azetidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[3-(difluoromethyl)azetidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile is CSc1ncc(C#N)c(N2CC(C(F)F)C2)n1.
What is the InChIKey of 4-[3-(difluoromethyl)azetidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is KZNDJPMJAQOZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N4S/c1-17-10-14-3-6(2-13)9(15-10)16-4-7(5-16)8(11)12/h3,7-8H,4-5H2,1H3.
What are the key properties of 4-[3-(difluoromethyl)azetidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
4-[3-(difluoromethyl)azetidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 256.28 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)azetidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 171326424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).