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

C19H15F2N5 — CID 52952631

IUPAC4-[[4-amino-6-[(2,6-difluorophenyl)methyl]-5-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1c(N)nc(Nc2ccc(C#N)cc2)nc1Cc1c(F)cccc1F
InChIInChI=1S/C19H15F2N5/c1-11-17(9-14-15(20)3-2-4-16(14)21)25-19(26-18(11)23)24-13-7-5-12(10-22)6-8-13/h2-8H,9H2,1H3,(H3,23,24,25,26)
InChIKeyBLUQGPTXBDLIFF-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.85
Rot. Bonds4

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

4-[[4-amino-6-[(2,6-difluorophenyl)methyl]-5-methylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 52952631) has the molecular formula C19H15F2N5 and a molecular weight of 351.36 g/mol. Its IUPAC name is 4-[[4-amino-6-[(2,6-difluorophenyl)methyl]-5-methylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-amino-6-[(2,6-difluorophenyl)methyl]-5-methylpyrimidin-2-yl]amino]benzonitrile
PubChem CID52952631
Molecular FormulaC19H15F2N5
Molecular Weight351.36 g/mol
Exact Mass351.13
IUPAC Name4-[[4-amino-6-[(2,6-difluorophenyl)methyl]-5-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1c(N)nc(Nc2ccc(C#N)cc2)nc1Cc1c(F)cccc1F
InChIInChI=1S/C19H15F2N5/c1-11-17(9-14-15(20)3-2-4-16(14)21)25-19(26-18(11)23)24-13-7-5-12(10-22)6-8-13/h2-8H,9H2,1H3,(H3,23,24,25,26)
InChIKeyBLUQGPTXBDLIFF-UHFFFAOYSA-N
XLogP3.85
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.85
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]-5-methylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-amino-6-[(2,6-difluorophenyl)methyl]-5-methylpyrimidin-2-yl]amino]benzonitrile (CID 52952631) is 4-[[4-amino-6-[(2,6-difluorophenyl)methyl]-5-methylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-amino-6-[(2,6-difluorophenyl)methyl]-5-methylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-amino-6-[(2,6-difluorophenyl)methyl]-5-methylpyrimidin-2-yl]amino]benzonitrile is Cc1c(N)nc(Nc2ccc(C#N)cc2)nc1Cc1c(F)cccc1F.
What is the InChIKey of 4-[[4-amino-6-[(2,6-difluorophenyl)methyl]-5-methylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is BLUQGPTXBDLIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N5/c1-11-17(9-14-15(20)3-2-4-16(14)21)25-19(26-18(11)23)24-13-7-5-12(10-22)6-8-13/h2-8H,9H2,1H3,(H3,23,24,25,26).
What are the key properties of 4-[[4-amino-6-[(2,6-difluorophenyl)methyl]-5-methylpyrimidin-2-yl]amino]benzonitrile?
4-[[4-amino-6-[(2,6-difluorophenyl)methyl]-5-methylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 351.36 g/mol, XLogP of 3.85, 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]-5-methylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 52952631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).