5-fluoro-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile

C15H16FN5 — CID 82683222

IUPAC5-fluoro-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCCCNc1ncc(C)c(Nc2ccc(F)cc2C#N)n1
InChIInChI=1S/C15H16FN5/c1-3-6-18-15-19-9-10(2)14(21-15)20-13-5-4-12(16)7-11(13)8-17/h4-5,7,9H,3,6H2,1-2H3,(H2,18,19,20,21)
InChIKeyQYVDVTYJUGCGSP-UHFFFAOYSA-N
MW285.33 g/mol
LogP3.36
Rot. Bonds5

About 5-fluoro-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile

5-fluoro-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 82683222) has the molecular formula C15H16FN5 and a molecular weight of 285.33 g/mol. Its IUPAC name is 5-fluoro-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID82683222
Molecular FormulaC15H16FN5
Molecular Weight285.33 g/mol
Exact Mass285.14
IUPAC Name5-fluoro-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCCCNc1ncc(C)c(Nc2ccc(F)cc2C#N)n1
InChIInChI=1S/C15H16FN5/c1-3-6-18-15-19-9-10(2)14(21-15)20-13-5-4-12(16)7-11(13)8-17/h4-5,7,9H,3,6H2,1-2H3,(H2,18,19,20,21)
InChIKeyQYVDVTYJUGCGSP-UHFFFAOYSA-N
XLogP3.36
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80826124
4-bromo-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile
CID 107801746
4-N-(2-fluoro-4-methylphenyl)-5-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80754909
4-N-(2,5-difluoro-4-methylphenyl)-5-methyl-2-N-propylpyrimidine-2,4-diamine
CID 103587864
5-bromo-4-N-(5-fluoro-2-methylphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80761631
5-chloro-4-N-(5-fluoro-2-methylphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80762137
4-N-(2-fluoro-5-methoxyphenyl)-5-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80838232
4-N-(4-fluoro-3-methylphenyl)-5-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80824532
5-fluoro-2-(5-fluoro-2-methylanilino)benzonitrile
CID 63667159
2-[[2-(ethylamino)-5-methylpyrimidin-4-yl]amino]-6-fluorobenzonitrile
CID 80792497
N-(5-fluoro-2-methylphenyl)-2-hydrazinyl-5-methylpyrimidin-4-amine
CID 80927969
4-(5-fluoro-2-methylphenoxy)-5-methyl-N-propylpyrimidin-2-amine
CID 102989227

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 5-fluoro-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile (CID 82683222) is 5-fluoro-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile is CCCNc1ncc(C)c(Nc2ccc(F)cc2C#N)n1.
What is the InChIKey of 5-fluoro-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is QYVDVTYJUGCGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5/c1-3-6-18-15-19-9-10(2)14(21-15)20-13-5-4-12(16)7-11(13)8-17/h4-5,7,9H,3,6H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 5-fluoro-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile?
5-fluoro-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 285.33 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[5-methyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 82683222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).