3-fluoro-5-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]benzonitrile

C15H15FN4 — CID 66423722

IUPAC3-fluoro-5-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]benzonitrile
SMILESCNc1ncnc(-c2cc(F)cc(C#N)c2)c1C(C)C
InChIInChI=1S/C15H15FN4/c1-9(2)13-14(19-8-20-15(13)18-3)11-4-10(7-17)5-12(16)6-11/h4-6,8-9H,1-3H3,(H,18,19,20)
InChIKeyPEVZFHSHNAMNDR-UHFFFAOYSA-N
MW270.31 g/mol
LogP3.32
Rot. Bonds3

About 3-fluoro-5-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]benzonitrile

3-fluoro-5-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]benzonitrile (PubChem CID 66423722) has the molecular formula C15H15FN4 and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-fluoro-5-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]benzonitrile
PubChem CID66423722
Molecular FormulaC15H15FN4
Molecular Weight270.31 g/mol
Exact Mass270.13
IUPAC Name3-fluoro-5-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]benzonitrile
SMILESCNc1ncnc(-c2cc(F)cc(C#N)c2)c1C(C)C
InChIInChI=1S/C15H15FN4/c1-9(2)13-14(19-8-20-15(13)18-3)11-4-10(7-17)5-12(16)6-11/h4-6,8-9H,1-3H3,(H,18,19,20)
InChIKeyPEVZFHSHNAMNDR-UHFFFAOYSA-N
XLogP3.32
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-5-[4-(methylamino)-1,2,5-thiadiazol-3-yl]benzonitrile
CID 66423122
3-bromo-4-[[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]amino]benzonitrile
CID 107795200
3,5-diazatricyclo[5.3.0.02,6]deca-1,3,5,7,9-pentaene-9-carbonitrile
CID 172543771
3-fluoro-5-(5-methyl-6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)benzonitrile
CID 136769392
2,4,6-tris(3-cyano-5-fluorophenyl)pyridine-3,5-dicarbonitrile
CID 169021886
3-(3-amino-5,6-dimethylpyrazin-2-yl)-5-fluorobenzonitrile
CID 66424519
6-(3-chloro-5-fluorophenyl)-5-ethyl-N-methylpyrimidin-4-amine
CID 113324856
4-N-(4-fluoro-2-iodophenyl)-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80849992
3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzonitrile
CID 66425307
3-[3,5-dichloro-6-(propylamino)-2-pyridinyl]-5-fluorobenzonitrile
CID 102753566
3-fluoro-5-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]benzonitrile
CID 66423329
3-[3,10-dimethyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile
CID 67526107

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-fluoro-5-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]benzonitrile (CID 66423722) is 3-fluoro-5-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]benzonitrile is CNc1ncnc(-c2cc(F)cc(C#N)c2)c1C(C)C.
What is the InChIKey of 3-fluoro-5-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]benzonitrile?
The InChIKey is PEVZFHSHNAMNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4/c1-9(2)13-14(19-8-20-15(13)18-3)11-4-10(7-17)5-12(16)6-11/h4-6,8-9H,1-3H3,(H,18,19,20).
What are the key properties of 3-fluoro-5-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]benzonitrile?
3-fluoro-5-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]benzonitrile has a molecular weight of 270.31 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 66423722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).