4-[[4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]amino]benzonitrile

C20H16F2N4O — CID 135499849

IUPAC4-[[4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]amino]benzonitrile
SMILESCc1c(C(C)c2c(F)cccc2F)nc(Nc2ccc(C#N)cc2)[nH]c1=O
InChIInChI=1S/C20H16F2N4O/c1-11(17-15(21)4-3-5-16(17)22)18-12(2)19(27)26-20(25-18)24-14-8-6-13(10-23)7-9-14/h3-9,11H,1-2H3,(H2,24,25,26,27)
InChIKeyNHXKNIXQCGGNKE-UHFFFAOYSA-N
MW366.37 g/mol
LogP4.12
Rot. Bonds4

About 4-[[4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]amino]benzonitrile

4-[[4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]amino]benzonitrile (PubChem CID 135499849) has the molecular formula C20H16F2N4O and a molecular weight of 366.37 g/mol. Its IUPAC name is 4-[[4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]amino]benzonitrile
PubChem CID135499849
Molecular FormulaC20H16F2N4O
Molecular Weight366.37 g/mol
Exact Mass366.13
IUPAC Name4-[[4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]amino]benzonitrile
SMILESCc1c(C(C)c2c(F)cccc2F)nc(Nc2ccc(C#N)cc2)[nH]c1=O
InChIInChI=1S/C20H16F2N4O/c1-11(17-15(21)4-3-5-16(17)22)18-12(2)19(27)26-20(25-18)24-14-8-6-13(10-23)7-9-14/h3-9,11H,1-2H3,(H2,24,25,26,27)
InChIKeyNHXKNIXQCGGNKE-UHFFFAOYSA-N
XLogP4.12
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]amino]benzonitrile (CID 135499849) is 4-[[4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]amino]benzonitrile is Cc1c(C(C)c2c(F)cccc2F)nc(Nc2ccc(C#N)cc2)[nH]c1=O.
What is the InChIKey of 4-[[4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is NHXKNIXQCGGNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O/c1-11(17-15(21)4-3-5-16(17)22)18-12(2)19(27)26-20(25-18)24-14-8-6-13(10-23)7-9-14/h3-9,11H,1-2H3,(H2,24,25,26,27).
What are the key properties of 4-[[4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 366.37 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 135499849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).