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

C18H13F2N5 — CID 112932328

IUPAC3-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(Nc2ccc(F)c(F)c2)nc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C18H13F2N5/c1-11-7-17(23-14-5-6-15(19)16(20)9-14)25-18(22-11)24-13-4-2-3-12(8-13)10-21/h2-9H,1H3,(H2,22,23,24,25)
InChIKeyOKKKROORERFPEG-UHFFFAOYSA-N
MW337.33 g/mol
LogP4.42
Rot. Bonds4

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

3-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 112932328) has the molecular formula C18H13F2N5 and a molecular weight of 337.33 g/mol. Its IUPAC name is 3-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
PubChem CID112932328
Molecular FormulaC18H13F2N5
Molecular Weight337.33 g/mol
Exact Mass337.11
IUPAC Name3-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(Nc2ccc(F)c(F)c2)nc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C18H13F2N5/c1-11-7-17(23-14-5-6-15(19)16(20)9-14)25-18(22-11)24-13-4-2-3-12(8-13)10-21/h2-9H,1H3,(H2,22,23,24,25)
InChIKeyOKKKROORERFPEG-UHFFFAOYSA-N
XLogP4.42
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
4-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932339
4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112931888
2-N-(3-bromophenyl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112931959
3-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932000
2-N-(4-chlorophenyl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929886
methyl 4-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931651
3-[[2-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112918160
3-[[4-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112930338
3-[[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112931834
3-[[4-methyl-6-(2-methylpropylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112908648

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile (CID 112932328) is 3-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile is Cc1cc(Nc2ccc(F)c(F)c2)nc(Nc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is OKKKROORERFPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N5/c1-11-7-17(23-14-5-6-15(19)16(20)9-14)25-18(22-11)24-13-4-2-3-12(8-13)10-21/h2-9H,1H3,(H2,22,23,24,25).
What are the key properties of 3-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
3-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 337.33 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112932328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).