4-[(4-bromo-3-fluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile

C18H12BrFN4 — CID 10572011

IUPAC4-[(4-bromo-3-fluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile
SMILESN#Cc1ccc(N(Cc2ccc(Br)c(F)c2)c2cncnc2)cc1
InChIInChI=1S/C18H12BrFN4/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
InChIKeyCSGQQIRKUAVZBV-UHFFFAOYSA-N
MW383.22 g/mol
LogP4.59
Rot. Bonds4

About 4-[(4-bromo-3-fluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile

4-[(4-bromo-3-fluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile (PubChem CID 10572011) has the molecular formula C18H12BrFN4 and a molecular weight of 383.22 g/mol. Its IUPAC name is 4-[(4-bromo-3-fluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile.

Molecular Properties

Compound Name4-[(4-bromo-3-fluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile
PubChem CID10572011
Molecular FormulaC18H12BrFN4
Molecular Weight383.22 g/mol
Exact Mass382.02
IUPAC Name4-[(4-bromo-3-fluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile
SMILESN#Cc1ccc(N(Cc2ccc(Br)c(F)c2)c2cncnc2)cc1
InChIInChI=1S/C18H12BrFN4/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
InChIKeyCSGQQIRKUAVZBV-UHFFFAOYSA-N
XLogP4.59
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.22
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-fluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile?
The IUPAC name of 4-[(4-bromo-3-fluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile (CID 10572011) is 4-[(4-bromo-3-fluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile.
What is the SMILES notation for 4-[(4-bromo-3-fluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile?
The canonical SMILES for 4-[(4-bromo-3-fluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile is N#Cc1ccc(N(Cc2ccc(Br)c(F)c2)c2cncnc2)cc1.
What is the InChIKey of 4-[(4-bromo-3-fluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile?
The InChIKey is CSGQQIRKUAVZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrFN4/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-[(4-bromo-3-fluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile?
4-[(4-bromo-3-fluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile has a molecular weight of 383.22 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-fluorophenyl)methyl-pyrimidin-5-ylamino]benzonitrile is sourced from PubChem (CID 10572011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).