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

C15H16FN5 — CID 80986630

IUPAC2-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile
SMILESCCc1nc(NC)c(C)c(Nc2cccc(F)c2C#N)n1
InChIInChI=1S/C15H16FN5/c1-4-13-20-14(18-3)9(2)15(21-13)19-12-7-5-6-11(16)10(12)8-17/h5-7H,4H2,1-3H3,(H2,18,19,20,21)
InChIKeyKQTYJNCHEXSIKQ-UHFFFAOYSA-N
MW285.33 g/mol
LogP3.14
Rot. Bonds4

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

2-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile (PubChem CID 80986630) has the molecular formula C15H16FN5 and a molecular weight of 285.33 g/mol. Its IUPAC name is 2-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile
PubChem CID80986630
Molecular FormulaC15H16FN5
Molecular Weight285.33 g/mol
Exact Mass285.14
IUPAC Name2-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile
SMILESCCc1nc(NC)c(C)c(Nc2cccc(F)c2C#N)n1
InChIInChI=1S/C15H16FN5/c1-4-13-20-14(18-3)9(2)15(21-13)19-12-7-5-6-11(16)10(12)8-17/h5-7H,4H2,1-3H3,(H2,18,19,20,21)
InChIKeyKQTYJNCHEXSIKQ-UHFFFAOYSA-N
XLogP3.14
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile
CID 80792495
2-[[2-(ethylamino)-5-methylpyrimidin-4-yl]amino]-6-fluorobenzonitrile
CID 80792497
4-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80981793
2-fluoro-6-[[6-(methylamino)-2-pyridinyl]amino]benzonitrile
CID 80792103
2-ethyl-6-N,5-dimethyl-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 80977184
2-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]-6-fluorobenzonitrile
CID 80986631
6-chloro-2-ethyl-N-(3-fluoro-2-iodophenyl)-5-methylpyrimidin-4-amine
CID 114260994
4-N-(2,5-dimethylphenyl)-2-ethyl-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80977275
4-N-[3-(dimethylamino)phenyl]-2-ethyl-6-N,5-dimethylpyrimidine-4,6-diamine
CID 115379613
6-(2,3-difluorophenoxy)-2-ethyl-N,5-dimethylpyrimidin-4-amine
CID 80989830
2-ethyl-4-N-[2-(2-fluorophenyl)ethyl]-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80982049
4-N-(2-chloro-4-methylphenyl)-2-ethyl-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80976266

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile?
The IUPAC name of 2-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile (CID 80986630) is 2-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile is CCc1nc(NC)c(C)c(Nc2cccc(F)c2C#N)n1.
What is the InChIKey of 2-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile?
The InChIKey is KQTYJNCHEXSIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5/c1-4-13-20-14(18-3)9(2)15(21-13)19-12-7-5-6-11(16)10(12)8-17/h5-7H,4H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 2-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile?
2-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile has a molecular weight of 285.33 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile is sourced from PubChem (CID 80986630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).