4-[[4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile

C18H13F2N5 — CID 122190948

IUPAC4-[[4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(NCc3ccc(F)cc3F)n2)cc1
InChIInChI=1S/C18H13F2N5/c19-14-4-3-13(16(20)9-14)11-23-17-7-8-22-18(25-17)24-15-5-1-12(10-21)2-6-15/h1-9H,11H2,(H2,22,23,24,25)
InChIKeyLNEUEUNCOYSMKB-UHFFFAOYSA-N
MW337.33 g/mol
LogP3.98
Rot. Bonds5

About 4-[[4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 122190948) has the molecular formula C18H13F2N5 and a molecular weight of 337.33 g/mol. Its IUPAC name is 4-[[4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID122190948
Molecular FormulaC18H13F2N5
Molecular Weight337.33 g/mol
Exact Mass337.11
IUPAC Name4-[[4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(NCc3ccc(F)cc3F)n2)cc1
InChIInChI=1S/C18H13F2N5/c19-14-4-3-13(16(20)9-14)11-23-17-7-8-22-18(25-17)24-15-5-1-12(10-21)2-6-15/h1-9H,11H2,(H2,22,23,24,25)
InChIKeyLNEUEUNCOYSMKB-UHFFFAOYSA-N
XLogP3.98
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Senexin A
CID 56927063
4-[[4-[4-(2-Cyanoethyl)-2,6-dimethyl-anilino]pyrimidin-2-yl]amino]benzonitrile
CID 5270788
2-N,4-N-diphenylpyrimidine-2,4-diamine
CID 948954
N-(3,4-difluorophenyl)-2-pyridin-4-ylquinazolin-4-amine
CID 921541
N~2~-benzyl-N~4~-(3-fluorophenyl)-6-methyl-2,4-pyrimidinediamine
CID 697239
5-fluoro-2-N,4-N-diphenylpyrimidine-2,4-diamine
CID 667926
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CID 721060

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile (CID 122190948) is 4-[[4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nccc(NCc3ccc(F)cc3F)n2)cc1.
What is the InChIKey of 4-[[4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is LNEUEUNCOYSMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N5/c19-14-4-3-13(16(20)9-14)11-23-17-7-8-22-18(25-17)24-15-5-1-12(10-21)2-6-15/h1-9H,11H2,(H2,22,23,24,25).
What are the key properties of 4-[[4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 337.33 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 122190948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).