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

C18H12F2N4 — CID 52952626

IUPAC4-[[4-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Cc3c(F)cccc3F)n2)cc1
InChIInChI=1S/C18H12F2N4/c19-16-2-1-3-17(20)15(16)10-14-8-9-22-18(24-14)23-13-6-4-12(11-21)5-7-13/h1-9H,10H2,(H,22,23,24)
InChIKeyJJCXTMFZSPVFSV-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.96
Rot. Bonds4

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

4-[[4-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 52952626) has the molecular formula C18H12F2N4 and a molecular weight of 322.32 g/mol. Its IUPAC name is 4-[[4-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID52952626
Molecular FormulaC18H12F2N4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name4-[[4-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Cc3c(F)cccc3F)n2)cc1
InChIInChI=1S/C18H12F2N4/c19-16-2-1-3-17(20)15(16)10-14-8-9-22-18(24-14)23-13-6-4-12(11-21)5-7-13/h1-9H,10H2,(H,22,23,24)
InChIKeyJJCXTMFZSPVFSV-UHFFFAOYSA-N
XLogP3.96
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile (CID 52952626) is 4-[[4-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nccc(Cc3c(F)cccc3F)n2)cc1.
What is the InChIKey of 4-[[4-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is JJCXTMFZSPVFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N4/c19-16-2-1-3-17(20)15(16)10-14-8-9-22-18(24-14)23-13-6-4-12(11-21)5-7-13/h1-9H,10H2,(H,22,23,24).
What are the key properties of 4-[[4-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 322.32 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 52952626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).