2-(3-chlorophenyl)-4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidine

C22H17ClN2 — CID 118363265

IUPAC2-(3-chlorophenyl)-4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidine
SMILESClc1cccc(-c2nc(C3=CCCC=C3)cc(-c3ccccc3)n2)c1
InChIInChI=1S/C22H17ClN2/c23-19-13-7-12-18(14-19)22-24-20(16-8-3-1-4-9-16)15-21(25-22)17-10-5-2-6-11-17/h1,3-5,7-15H,2,6H2
InChIKeyOEXOVTHPLKMQJQ-UHFFFAOYSA-N
MW344.85 g/mol
LogP6.20
Rot. Bonds3

About 2-(3-chlorophenyl)-4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidine

2-(3-chlorophenyl)-4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidine (PubChem CID 118363265) has the molecular formula C22H17ClN2 and a molecular weight of 344.85 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidine.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidine
PubChem CID118363265
Molecular FormulaC22H17ClN2
Molecular Weight344.85 g/mol
Exact Mass344.11
IUPAC Name2-(3-chlorophenyl)-4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidine
SMILESClc1cccc(-c2nc(C3=CCCC=C3)cc(-c3ccccc3)n2)c1
InChIInChI=1S/C22H17ClN2/c23-19-13-7-12-18(14-19)22-24-20(16-8-3-1-4-9-16)15-21(25-22)17-10-5-2-6-11-17/h1,3-5,7-15H,2,6H2
InChIKeyOEXOVTHPLKMQJQ-UHFFFAOYSA-N
XLogP6.20
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.85
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidine?
The IUPAC name of 2-(3-chlorophenyl)-4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidine (CID 118363265) is 2-(3-chlorophenyl)-4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidine.
What is the SMILES notation for 2-(3-chlorophenyl)-4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidine?
The canonical SMILES for 2-(3-chlorophenyl)-4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidine is Clc1cccc(-c2nc(C3=CCCC=C3)cc(-c3ccccc3)n2)c1.
What is the InChIKey of 2-(3-chlorophenyl)-4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidine?
The InChIKey is OEXOVTHPLKMQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2/c23-19-13-7-12-18(14-19)22-24-20(16-8-3-1-4-9-16)15-21(25-22)17-10-5-2-6-11-17/h1,3-5,7-15H,2,6H2.
What are the key properties of 2-(3-chlorophenyl)-4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidine?
2-(3-chlorophenyl)-4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidine has a molecular weight of 344.85 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidine is sourced from PubChem (CID 118363265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).