3-(4,6-diphenylpyrimidin-2-yl)-4-fluoro-5-(4-methyl-6-phenylpyrimidin-2-yl)benzonitrile

C34H22FN5 — CID 142555278

IUPAC3-(4,6-diphenylpyrimidin-2-yl)-4-fluoro-5-(4-methyl-6-phenylpyrimidin-2-yl)benzonitrile
SMILESCc1cc(-c2ccccc2)nc(-c2cc(C#N)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2F)n1
InChIInChI=1S/C34H22FN5/c1-22-17-29(24-11-5-2-6-12-24)38-33(37-22)27-18-23(21-36)19-28(32(27)35)34-39-30(25-13-7-3-8-14-25)20-31(40-34)26-15-9-4-10-16-26/h2-20H,1H3
InChIKeyODLOINJVIPVCFW-UHFFFAOYSA-N
MW519.58 g/mol
LogP7.92
Rot. Bonds5

About 3-(4,6-diphenylpyrimidin-2-yl)-4-fluoro-5-(4-methyl-6-phenylpyrimidin-2-yl)benzonitrile

3-(4,6-diphenylpyrimidin-2-yl)-4-fluoro-5-(4-methyl-6-phenylpyrimidin-2-yl)benzonitrile (PubChem CID 142555278) has the molecular formula C34H22FN5 and a molecular weight of 519.58 g/mol. Its IUPAC name is 3-(4,6-diphenylpyrimidin-2-yl)-4-fluoro-5-(4-methyl-6-phenylpyrimidin-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(4,6-diphenylpyrimidin-2-yl)-4-fluoro-5-(4-methyl-6-phenylpyrimidin-2-yl)benzonitrile
PubChem CID142555278
Molecular FormulaC34H22FN5
Molecular Weight519.58 g/mol
Exact Mass519.19
IUPAC Name3-(4,6-diphenylpyrimidin-2-yl)-4-fluoro-5-(4-methyl-6-phenylpyrimidin-2-yl)benzonitrile
SMILESCc1cc(-c2ccccc2)nc(-c2cc(C#N)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2F)n1
InChIInChI=1S/C34H22FN5/c1-22-17-29(24-11-5-2-6-12-24)38-33(37-22)27-18-23(21-36)19-28(32(27)35)34-39-30(25-13-7-3-8-14-25)20-31(40-34)26-15-9-4-10-16-26/h2-20H,1H3
InChIKeyODLOINJVIPVCFW-UHFFFAOYSA-N
XLogP7.92
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Amino-2,6-diphenylpyrimidine-5-carbonitrile
CID 2303947
4-(3-Piperidin-1-Ylpropyl)-6-[3-(Trifluoromethyl)phenyl]pyrimidine-2-Carbonitrile
CID 11516307
4-Propyl-6-m-tolylpyrimidine-2-carbonitrile
CID 46881451
{4-[6-(4-Aminophenyl)-2-phenylpyrimidin-4-yl]phenyl}amine
CID 630861
3-(7-Methyl-1,8-naphthyridin-2-yl)benzonitrile
CID 44434734
3-[2-Amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile
CID 11437850
4-(3-(4-Methylpiperazin-1-yl)propyl)-6-(3-(trifluoromethyl)phenyl)pyrimidine-2-carbonitrile
CID 11531213
4-(3-Cyanophenyl)-6-propylpyrimidine-2-carbonitrile
CID 46881452
4-Propyl-6-(3-(trifluoromethyl)phenyl)pyrimidine-2-carbonitrile
CID 46882092
4-(3-Isopropylphenyl)-6-propylpyrimidine-2-carbonitrile
CID 49862367
4-(3,5-Bis(trifluoromethyl)phenyl)-6-propylpyrimidine-2-carbonitrile
CID 49862421
4-(4-Fluoro-3-(trifluoromethyl)phenyl)-6-propylpyrimidine-2-carbonitrile
CID 49862423

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diphenylpyrimidin-2-yl)-4-fluoro-5-(4-methyl-6-phenylpyrimidin-2-yl)benzonitrile?
The IUPAC name of 3-(4,6-diphenylpyrimidin-2-yl)-4-fluoro-5-(4-methyl-6-phenylpyrimidin-2-yl)benzonitrile (CID 142555278) is 3-(4,6-diphenylpyrimidin-2-yl)-4-fluoro-5-(4-methyl-6-phenylpyrimidin-2-yl)benzonitrile.
What is the SMILES notation for 3-(4,6-diphenylpyrimidin-2-yl)-4-fluoro-5-(4-methyl-6-phenylpyrimidin-2-yl)benzonitrile?
The canonical SMILES for 3-(4,6-diphenylpyrimidin-2-yl)-4-fluoro-5-(4-methyl-6-phenylpyrimidin-2-yl)benzonitrile is Cc1cc(-c2ccccc2)nc(-c2cc(C#N)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2F)n1.
What is the InChIKey of 3-(4,6-diphenylpyrimidin-2-yl)-4-fluoro-5-(4-methyl-6-phenylpyrimidin-2-yl)benzonitrile?
The InChIKey is ODLOINJVIPVCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22FN5/c1-22-17-29(24-11-5-2-6-12-24)38-33(37-22)27-18-23(21-36)19-28(32(27)35)34-39-30(25-13-7-3-8-14-25)20-31(40-34)26-15-9-4-10-16-26/h2-20H,1H3.
What are the key properties of 3-(4,6-diphenylpyrimidin-2-yl)-4-fluoro-5-(4-methyl-6-phenylpyrimidin-2-yl)benzonitrile?
3-(4,6-diphenylpyrimidin-2-yl)-4-fluoro-5-(4-methyl-6-phenylpyrimidin-2-yl)benzonitrile has a molecular weight of 519.58 g/mol, XLogP of 7.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-diphenylpyrimidin-2-yl)-4-fluoro-5-(4-methyl-6-phenylpyrimidin-2-yl)benzonitrile is sourced from PubChem (CID 142555278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).