4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-methylsulfanylpyrimidine-5-carbonitrile

C13H14F2N4S — CID 172899402

IUPAC4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N2CCC3(CC2)CC3(F)F)n1
InChIInChI=1S/C13H14F2N4S/c1-20-11-17-7-9(6-16)10(18-11)19-4-2-12(3-5-19)8-13(12,14)15/h7H,2-5,8H2,1H3
InChIKeySCKJGVPSAASOKC-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.70
Rot. Bonds2

About 4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-methylsulfanylpyrimidine-5-carbonitrile

4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 172899402) has the molecular formula C13H14F2N4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID172899402
Molecular FormulaC13H14F2N4S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N2CCC3(CC2)CC3(F)F)n1
InChIInChI=1S/C13H14F2N4S/c1-20-11-17-7-9(6-16)10(18-11)19-4-2-12(3-5-19)8-13(12,14)15/h7H,2-5,8H2,1H3
InChIKeySCKJGVPSAASOKC-UHFFFAOYSA-N
XLogP2.70
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-cyclopentylpiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 171335261
4-[4-(2-hydroxypropanoyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
CID 119037502
4-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
CID 155981108
2-methylsulfanyl-4-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 166602573
4-[3-(5-methylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
CID 171702089
1-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]-1,3,3-trimethylurea
CID 166603407
4-(4-benzyl-3-oxopiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 154583266
N-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,1-dimethylpyrazole-3-carboxamide
CID 172901069
N-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-2-methylpyrazole-3-carboxamide
CID 172891499
2-methylsulfanyl-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile
CID 168708705
2-chloro-4-piperidin-1-ylpyrimidine-5-carbonitrile
CID 167090091
1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide
CID 171993013

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-methylsulfanylpyrimidine-5-carbonitrile (CID 172899402) is 4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-methylsulfanylpyrimidine-5-carbonitrile is CSc1ncc(C#N)c(N2CCC3(CC2)CC3(F)F)n1.
What is the InChIKey of 4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is SCKJGVPSAASOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4S/c1-20-11-17-7-9(6-16)10(18-11)19-4-2-12(3-5-19)8-13(12,14)15/h7H,2-5,8H2,1H3.
What are the key properties of 4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-methylsulfanylpyrimidine-5-carbonitrile?
4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 296.35 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 172899402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).