N-(4-bromo-3-fluorophenyl)-2-phenyl-4-pyridin-4-ylpyrimidine-5-carboxamide

C22H14BrFN4O — CID 53143535

IUPACN-(4-bromo-3-fluorophenyl)-2-phenyl-4-pyridin-4-ylpyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(Br)c(F)c1)c1cnc(-c2ccccc2)nc1-c1ccncc1
InChIInChI=1S/C22H14BrFN4O/c23-18-7-6-16(12-19(18)24)27-22(29)17-13-26-21(15-4-2-1-3-5-15)28-20(17)14-8-10-25-11-9-14/h1-13H,(H,27,29)
InChIKeyKWDXRWYGBZPNPT-UHFFFAOYSA-N
MW449.28 g/mol
LogP5.36
Rot. Bonds4

About N-(4-bromo-3-fluorophenyl)-2-phenyl-4-pyridin-4-ylpyrimidine-5-carboxamide

N-(4-bromo-3-fluorophenyl)-2-phenyl-4-pyridin-4-ylpyrimidine-5-carboxamide (PubChem CID 53143535) has the molecular formula C22H14BrFN4O and a molecular weight of 449.28 g/mol. Its IUPAC name is N-(4-bromo-3-fluorophenyl)-2-phenyl-4-pyridin-4-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-fluorophenyl)-2-phenyl-4-pyridin-4-ylpyrimidine-5-carboxamide
PubChem CID53143535
Molecular FormulaC22H14BrFN4O
Molecular Weight449.28 g/mol
Exact Mass448.03
IUPAC NameN-(4-bromo-3-fluorophenyl)-2-phenyl-4-pyridin-4-ylpyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(Br)c(F)c1)c1cnc(-c2ccccc2)nc1-c1ccncc1
InChIInChI=1S/C22H14BrFN4O/c23-18-7-6-16(12-19(18)24)27-22(29)17-13-26-21(15-4-2-1-3-5-15)28-20(17)14-8-10-25-11-9-14/h1-13H,(H,27,29)
InChIKeyKWDXRWYGBZPNPT-UHFFFAOYSA-N
XLogP5.36
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.28
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-fluorophenyl)-2-phenyl-4-pyridin-4-ylpyrimidine-5-carboxamide?
The IUPAC name of N-(4-bromo-3-fluorophenyl)-2-phenyl-4-pyridin-4-ylpyrimidine-5-carboxamide (CID 53143535) is N-(4-bromo-3-fluorophenyl)-2-phenyl-4-pyridin-4-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-bromo-3-fluorophenyl)-2-phenyl-4-pyridin-4-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-(4-bromo-3-fluorophenyl)-2-phenyl-4-pyridin-4-ylpyrimidine-5-carboxamide is O=C(Nc1ccc(Br)c(F)c1)c1cnc(-c2ccccc2)nc1-c1ccncc1.
What is the InChIKey of N-(4-bromo-3-fluorophenyl)-2-phenyl-4-pyridin-4-ylpyrimidine-5-carboxamide?
The InChIKey is KWDXRWYGBZPNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrFN4O/c23-18-7-6-16(12-19(18)24)27-22(29)17-13-26-21(15-4-2-1-3-5-15)28-20(17)14-8-10-25-11-9-14/h1-13H,(H,27,29).
What are the key properties of N-(4-bromo-3-fluorophenyl)-2-phenyl-4-pyridin-4-ylpyrimidine-5-carboxamide?
N-(4-bromo-3-fluorophenyl)-2-phenyl-4-pyridin-4-ylpyrimidine-5-carboxamide has a molecular weight of 449.28 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-fluorophenyl)-2-phenyl-4-pyridin-4-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 53143535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).