4-[[4-amino-6-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile

C18H13F2N5 — CID 52952630

IUPAC4-[[4-amino-6-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(N)cc(Cc3c(F)cccc3F)n2)cc1
InChIInChI=1S/C18H13F2N5/c19-15-2-1-3-16(20)14(15)8-13-9-17(22)25-18(24-13)23-12-6-4-11(10-21)5-7-12/h1-7,9H,8H2,(H3,22,23,24,25)
InChIKeyGGHNKRGBXLZHSK-UHFFFAOYSA-N
MW337.33 g/mol
LogP3.54
Rot. Bonds4

About 4-[[4-amino-6-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile

4-[[4-amino-6-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 52952630) has the molecular formula C18H13F2N5 and a molecular weight of 337.33 g/mol. Its IUPAC name is 4-[[4-amino-6-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-amino-6-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID52952630
Molecular FormulaC18H13F2N5
Molecular Weight337.33 g/mol
Exact Mass337.11
IUPAC Name4-[[4-amino-6-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(N)cc(Cc3c(F)cccc3F)n2)cc1
InChIInChI=1S/C18H13F2N5/c19-15-2-1-3-16(20)14(15)8-13-9-17(22)25-18(24-13)23-12-6-4-11(10-21)5-7-12/h1-7,9H,8H2,(H3,22,23,24,25)
InChIKeyGGHNKRGBXLZHSK-UHFFFAOYSA-N
XLogP3.54
TPSA87.62 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 ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-6-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-amino-6-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile (CID 52952630) is 4-[[4-amino-6-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-amino-6-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-amino-6-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nc(N)cc(Cc3c(F)cccc3F)n2)cc1.
What is the InChIKey of 4-[[4-amino-6-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is GGHNKRGBXLZHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N5/c19-15-2-1-3-16(20)14(15)8-13-9-17(22)25-18(24-13)23-12-6-4-11(10-21)5-7-12/h1-7,9H,8H2,(H3,22,23,24,25).
What are the key properties of 4-[[4-amino-6-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-amino-6-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 337.33 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-6-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 52952630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).