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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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).