3-chloro-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile

C23H13ClFN3 — CID 138555645

IUPAC3-chloro-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile
SMILESN#Cc1cc(Cl)c(F)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1
InChIInChI=1S/C23H13ClFN3/c24-19-12-15(14-26)11-18(22(19)25)23-27-20(16-7-3-1-4-8-16)13-21(28-23)17-9-5-2-6-10-17/h1-13H
InChIKeyNOAKDQKLETYVAC-UHFFFAOYSA-N
MW385.83 g/mol
LogP6.14
Rot. Bonds3

About 3-chloro-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile

3-chloro-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile (PubChem CID 138555645) has the molecular formula C23H13ClFN3 and a molecular weight of 385.83 g/mol. Its IUPAC name is 3-chloro-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-chloro-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile
PubChem CID138555645
Molecular FormulaC23H13ClFN3
Molecular Weight385.83 g/mol
Exact Mass385.08
IUPAC Name3-chloro-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile
SMILESN#Cc1cc(Cl)c(F)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1
InChIInChI=1S/C23H13ClFN3/c24-19-12-15(14-26)11-18(22(19)25)23-27-20(16-7-3-1-4-8-16)13-21(28-23)17-9-5-2-6-10-17/h1-13H
InChIKeyNOAKDQKLETYVAC-UHFFFAOYSA-N
XLogP6.14
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.83
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-(2,6-diphenylpyrimidin-4-yl)-2-fluorophenyl]-4-fluorobenzonitrile
CID 138515632
4-[2-[5-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile
CID 122448003
2-(4,6-diphenylpyrimidin-2-yl)-5-fluorobenzonitrile
CID 142753884
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-fluorobenzonitrile
CID 134476233
4-[2-(4-cyanophenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
CID 170032601
4-[3-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]benzonitrile
CID 130452678
2-[3-(4,6-diphenylpyrimidin-2-yl)-2,4,5,6-tetrafluorophenyl]-4,6-diphenylpyrimidine
CID 142508203
3-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 134317940
2,6-bis(4-fluorophenyl)pyridine-4-carbonitrile
CID 46313546
2-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine
CID 138555643
2-[2-[5-[4-(2-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile
CID 122448036
4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 169297037

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile?
The IUPAC name of 3-chloro-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile (CID 138555645) is 3-chloro-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile.
What is the SMILES notation for 3-chloro-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile?
The canonical SMILES for 3-chloro-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile is N#Cc1cc(Cl)c(F)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1.
What is the InChIKey of 3-chloro-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile?
The InChIKey is NOAKDQKLETYVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClFN3/c24-19-12-15(14-26)11-18(22(19)25)23-27-20(16-7-3-1-4-8-16)13-21(28-23)17-9-5-2-6-10-17/h1-13H.
What are the key properties of 3-chloro-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile?
3-chloro-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile has a molecular weight of 385.83 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile is sourced from PubChem (CID 138555645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).