4-[[4-[(2,6-difluorophenyl)methyl]-5-methylpyrimidin-2-yl]amino]benzonitrile

C19H14F2N4 — CID 52952627

IUPAC4-[[4-[(2,6-difluorophenyl)methyl]-5-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cnc(Nc2ccc(C#N)cc2)nc1Cc1c(F)cccc1F
InChIInChI=1S/C19H14F2N4/c1-12-11-23-19(24-14-7-5-13(10-22)6-8-14)25-18(12)9-15-16(20)3-2-4-17(15)21/h2-8,11H,9H2,1H3,(H,23,24,25)
InChIKeyTZVCWHRAGZTGBN-UHFFFAOYSA-N
MW336.35 g/mol
LogP4.27
Rot. Bonds4

About 4-[[4-[(2,6-difluorophenyl)methyl]-5-methylpyrimidin-2-yl]amino]benzonitrile

4-[[4-[(2,6-difluorophenyl)methyl]-5-methylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 52952627) has the molecular formula C19H14F2N4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 4-[[4-[(2,6-difluorophenyl)methyl]-5-methylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(2,6-difluorophenyl)methyl]-5-methylpyrimidin-2-yl]amino]benzonitrile
PubChem CID52952627
Molecular FormulaC19H14F2N4
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name4-[[4-[(2,6-difluorophenyl)methyl]-5-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cnc(Nc2ccc(C#N)cc2)nc1Cc1c(F)cccc1F
InChIInChI=1S/C19H14F2N4/c1-12-11-23-19(24-14-7-5-13(10-22)6-8-14)25-18(12)9-15-16(20)3-2-4-17(15)21/h2-8,11H,9H2,1H3,(H,23,24,25)
InChIKeyTZVCWHRAGZTGBN-UHFFFAOYSA-N
XLogP4.27
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 54.27
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]-5-methylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[(2,6-difluorophenyl)methyl]-5-methylpyrimidin-2-yl]amino]benzonitrile (CID 52952627) is 4-[[4-[(2,6-difluorophenyl)methyl]-5-methylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[(2,6-difluorophenyl)methyl]-5-methylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[(2,6-difluorophenyl)methyl]-5-methylpyrimidin-2-yl]amino]benzonitrile is Cc1cnc(Nc2ccc(C#N)cc2)nc1Cc1c(F)cccc1F.
What is the InChIKey of 4-[[4-[(2,6-difluorophenyl)methyl]-5-methylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is TZVCWHRAGZTGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4/c1-12-11-23-19(24-14-7-5-13(10-22)6-8-14)25-18(12)9-15-16(20)3-2-4-17(15)21/h2-8,11H,9H2,1H3,(H,23,24,25).
What are the key properties of 4-[[4-[(2,6-difluorophenyl)methyl]-5-methylpyrimidin-2-yl]amino]benzonitrile?
4-[[4-[(2,6-difluorophenyl)methyl]-5-methylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 336.35 g/mol, XLogP of 4.27, 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]-5-methylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 52952627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).