4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile

C18H14FN5 — CID 112931888

IUPAC4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(Nc2cccc(F)c2)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C18H14FN5/c1-12-9-17(22-16-4-2-3-14(19)10-16)24-18(21-12)23-15-7-5-13(11-20)6-8-15/h2-10H,1H3,(H2,21,22,23,24)
InChIKeyUOAPUNXUACSJOT-UHFFFAOYSA-N
MW319.34 g/mol
LogP4.28
Rot. Bonds4

About 4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile

4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 112931888) has the molecular formula C18H14FN5 and a molecular weight of 319.34 g/mol. Its IUPAC name is 4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
PubChem CID112931888
Molecular FormulaC18H14FN5
Molecular Weight319.34 g/mol
Exact Mass319.12
IUPAC Name4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(Nc2cccc(F)c2)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C18H14FN5/c1-12-9-17(22-16-4-2-3-14(19)10-16)24-18(21-12)23-15-7-5-13(11-20)6-8-15/h2-10H,1H3,(H2,21,22,23,24)
InChIKeyUOAPUNXUACSJOT-UHFFFAOYSA-N
XLogP4.28
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-(3-fluorophenyl)-6-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112926861
4-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932339
2-N-(4-tert-butylphenyl)-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929285
3-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932328
4-[[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112928708
2-N-(3-fluorophenyl)-6-methyl-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112931850
4-[[4-(4-tert-butylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112929265
2-N-(3-bromophenyl)-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112931864
4-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932222
1-[4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112931474
3-[[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112930211
3-[[4-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112930175

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile (CID 112931888) is 4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile is Cc1cc(Nc2cccc(F)c2)nc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is UOAPUNXUACSJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5/c1-12-9-17(22-16-4-2-3-14(19)10-16)24-18(21-12)23-15-7-5-13(11-20)6-8-15/h2-10H,1H3,(H2,21,22,23,24).
What are the key properties of 4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 319.34 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112931888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).