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

C15H14FN5 — CID 80960789

IUPAC2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile
SMILESCNc1cc(Nc2cccc(F)c2C#N)nc(C2CC2)n1
InChIInChI=1S/C15H14FN5/c1-18-13-7-14(21-15(20-13)9-5-6-9)19-12-4-2-3-11(16)10(12)8-17/h2-4,7,9H,5-6H2,1H3,(H2,18,19,20,21)
InChIKeyPXJLYOHMIKBUQY-UHFFFAOYSA-N
MW283.31 g/mol
LogP3.15
Rot. Bonds4

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

2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile (PubChem CID 80960789) has the molecular formula C15H14FN5 and a molecular weight of 283.31 g/mol. Its IUPAC name is 2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile
PubChem CID80960789
Molecular FormulaC15H14FN5
Molecular Weight283.31 g/mol
Exact Mass283.12
IUPAC Name2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile
SMILESCNc1cc(Nc2cccc(F)c2C#N)nc(C2CC2)n1
InChIInChI=1S/C15H14FN5/c1-18-13-7-14(21-15(20-13)9-5-6-9)19-12-4-2-3-11(16)10(12)8-17/h2-4,7,9H,5-6H2,1H3,(H2,18,19,20,21)
InChIKeyPXJLYOHMIKBUQY-UHFFFAOYSA-N
XLogP3.15
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-6-[[6-(methylamino)-2-pyridinyl]amino]benzonitrile
CID 80792103
2-[(6-amino-2-cyclopropylpyrimidin-4-yl)amino]-6-methylbenzonitrile
CID 107801851
4-bromo-2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 107801716
2-cyclopropyl-6-N-ethyl-4-N-(3-fluoro-2-methylphenyl)pyrimidine-4,6-diamine
CID 80962039
2-cyclopropyl-6-N-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 80956706
2-fluoro-6-[(6-hydrazinylpyrimidin-4-yl)amino]benzonitrile
CID 80907497
2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]-6-fluorobenzonitrile
CID 80793878
2-[(6-aminoquinolin-2-yl)amino]-6-fluorobenzonitrile
CID 43580481
2-[(6-aminopyrimidin-4-yl)amino]-6-fluorobenzonitrile
CID 80793758
4-N-(2-fluorophenyl)-6-N,2-dimethylpyrimidine-4,6-diamine
CID 80761101
2-fluoro-6-[(6-hydrazinylpyrazin-2-yl)amino]benzonitrile
CID 80906139
2-cyclopropyl-4-N-(3,5-dichloro-4-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine
CID 107580777

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile?
The IUPAC name of 2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile (CID 80960789) is 2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile is CNc1cc(Nc2cccc(F)c2C#N)nc(C2CC2)n1.
What is the InChIKey of 2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile?
The InChIKey is PXJLYOHMIKBUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5/c1-18-13-7-14(21-15(20-13)9-5-6-9)19-12-4-2-3-11(16)10(12)8-17/h2-4,7,9H,5-6H2,1H3,(H2,18,19,20,21).
What are the key properties of 2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile?
2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile has a molecular weight of 283.31 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile is sourced from PubChem (CID 80960789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).