4-[(3,4-difluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile

C18H12F2N4 — CID 10782064

IUPAC4-[(3,4-difluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile
SMILESN#Cc1ccc(N(Cc2ccc(F)c(F)c2)c2cncnc2)cc1
InChIInChI=1S/C18H12F2N4/c19-17-6-3-14(7-18(17)20)11-24(16-9-22-12-23-10-16)15-4-1-13(8-21)2-5-15/h1-7,9-10,12H,11H2
InChIKeyBKOIGWMRTOGHEQ-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.96
Rot. Bonds4

About 4-[(3,4-difluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile

4-[(3,4-difluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile (PubChem CID 10782064) has the molecular formula C18H12F2N4 and a molecular weight of 322.32 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile
PubChem CID10782064
Molecular FormulaC18H12F2N4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name4-[(3,4-difluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile
SMILESN#Cc1ccc(N(Cc2ccc(F)c(F)c2)c2cncnc2)cc1
InChIInChI=1S/C18H12F2N4/c19-17-6-3-14(7-18(17)20)11-24(16-9-22-12-23-10-16)15-4-1-13(8-21)2-5-15/h1-7,9-10,12H,11H2
InChIKeyBKOIGWMRTOGHEQ-UHFFFAOYSA-N
XLogP3.96
TPSA52.81 Ų
H-Bond Donors
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 ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile?
The IUPAC name of 4-[(3,4-difluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile (CID 10782064) is 4-[(3,4-difluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile.
What is the SMILES notation for 4-[(3,4-difluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile?
The canonical SMILES for 4-[(3,4-difluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile is N#Cc1ccc(N(Cc2ccc(F)c(F)c2)c2cncnc2)cc1.
What is the InChIKey of 4-[(3,4-difluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile?
The InChIKey is BKOIGWMRTOGHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N4/c19-17-6-3-14(7-18(17)20)11-24(16-9-22-12-23-10-16)15-4-1-13(8-21)2-5-15/h1-7,9-10,12H,11H2.
What are the key properties of 4-[(3,4-difluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile?
4-[(3,4-difluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile has a molecular weight of 322.32 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile is sourced from PubChem (CID 10782064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).