2-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile

C14H14FN5 — CID 80792495

IUPAC2-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile
SMILESCCc1c(NC)ncnc1Nc1cccc(F)c1C#N
InChIInChI=1S/C14H14FN5/c1-3-9-13(17-2)18-8-19-14(9)20-12-6-4-5-11(15)10(12)7-16/h4-6,8H,3H2,1-2H3,(H2,17,18,19,20)
InChIKeyAYVVGWHMOGTTBR-UHFFFAOYSA-N
MW271.30 g/mol
LogP2.84
Rot. Bonds4

About 2-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile

2-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile (PubChem CID 80792495) has the molecular formula C14H14FN5 and a molecular weight of 271.30 g/mol. Its IUPAC name is 2-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile
PubChem CID80792495
Molecular FormulaC14H14FN5
Molecular Weight271.30 g/mol
Exact Mass271.12
IUPAC Name2-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile
SMILESCCc1c(NC)ncnc1Nc1cccc(F)c1C#N
InChIInChI=1S/C14H14FN5/c1-3-9-13(17-2)18-8-19-14(9)20-12-6-4-5-11(15)10(12)7-16/h4-6,8H,3H2,1-2H3,(H2,17,18,19,20)
InChIKeyAYVVGWHMOGTTBR-UHFFFAOYSA-N
XLogP2.84
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(2,3-difluorophenyl)-5-ethyl-6-N-methylpyrimidine-4,6-diamine
CID 80798019
2-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile
CID 80986630
4-N-(2,3-difluorophenyl)-6-N,5-diethylpyrimidine-4,6-diamine
CID 80797806
2-fluoro-6-[[6-(methylamino)-2-pyridinyl]amino]benzonitrile
CID 80792103
3-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-4-methylbenzonitrile
CID 80822377
4-N-[2-(difluoromethylsulfanyl)phenyl]-5-ethyl-6-N-methylpyrimidine-4,6-diamine
CID 80748948
5-ethyl-4-N-(2-fluoro-5-methoxyphenyl)-6-N-methylpyrimidine-4,6-diamine
CID 80854900
5-ethyl-4-N-(2-fluorophenyl)pyrimidine-4,6-diamine
CID 80760868
2-[[2-(ethylamino)-5-methylpyrimidin-4-yl]amino]-6-fluorobenzonitrile
CID 80792497
2-[(6-aminopyrimidin-4-yl)amino]-6-fluorobenzonitrile
CID 80793758
5-ethyl-4-N-[2-(2-fluorophenyl)ethyl]-6-N-methylpyrimidine-4,6-diamine
CID 80785119
2-fluoro-6-[(6-hydrazinylpyrimidin-4-yl)amino]benzonitrile
CID 80907497

Frequently Asked Questions

What is the IUPAC name of 2-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile?
The IUPAC name of 2-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile (CID 80792495) is 2-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile is CCc1c(NC)ncnc1Nc1cccc(F)c1C#N.
What is the InChIKey of 2-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile?
The InChIKey is AYVVGWHMOGTTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5/c1-3-9-13(17-2)18-8-19-14(9)20-12-6-4-5-11(15)10(12)7-16/h4-6,8H,3H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 2-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile?
2-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile has a molecular weight of 271.30 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile is sourced from PubChem (CID 80792495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).