2-methyl-4-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-phenylpyrimidine

C24H22N2 — CID 138636136

IUPAC2-methyl-4-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-phenylpyrimidine
SMILESCc1nc(-c2ccccc2)cc(-c2cccc(C3=CC(C)CC=C3)c2)n1
InChIInChI=1S/C24H22N2/c1-17-8-6-11-20(14-17)21-12-7-13-22(15-21)24-16-23(25-18(2)26-24)19-9-4-3-5-10-19/h3-7,9-17H,8H2,1-2H3
InChIKeyUCQDNOKWHZIJSX-UHFFFAOYSA-N
MW338.45 g/mol
LogP6.10
Rot. Bonds3

About 2-methyl-4-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-phenylpyrimidine

2-methyl-4-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-phenylpyrimidine (PubChem CID 138636136) has the molecular formula C24H22N2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-methyl-4-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-phenylpyrimidine.

Molecular Properties

Compound Name2-methyl-4-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-phenylpyrimidine
PubChem CID138636136
Molecular FormulaC24H22N2
Molecular Weight338.45 g/mol
Exact Mass338.18
IUPAC Name2-methyl-4-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-phenylpyrimidine
SMILESCc1nc(-c2ccccc2)cc(-c2cccc(C3=CC(C)CC=C3)c2)n1
InChIInChI=1S/C24H22N2/c1-17-8-6-11-20(14-17)21-12-7-13-22(15-21)24-16-23(25-18(2)26-24)19-9-4-3-5-10-19/h3-7,9-17H,8H2,1-2H3
InChIKeyUCQDNOKWHZIJSX-UHFFFAOYSA-N
XLogP6.10
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4-[(3R)-3-methylcyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine
CID 131966633
2-methyl-4-(4-methylcyclohexa-1,5-dien-1-yl)-6-phenylpyrimidine
CID 138509773
4-[(1S)-6-methyl-5-[5-(3-methylcyclohexa-1,5-dien-1-yl)-2-pyridinyl]-3-pyridin-2-ylcyclohexa-2,4-dien-1-yl]-2,6-diphenylpyridine
CID 155198319
2-(3-methylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 163629155
2,9-dimethyl-4-(3-methylcyclohexa-1,5-dien-1-yl)-7-phenyl-1,10-phenanthroline
CID 146321201
2-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-N,N-bis(3-phenylphenyl)aniline
CID 144663158
6-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-11-(3-methylcyclohexa-1,5-dien-1-yl)indolo[3,2-c]quinoline
CID 146480939
2-methyl-4-phenyl-6-(4-phenylphenyl)pyrimidine;2-methyl-4-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine;2-methyl-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine;2-methyl-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 162225760
4-[3-(5-methylcyclohexa-1,5-dien-1-yl)phenyl]-2,6-diphenylpyrimidine
CID 145110724
2-[3-(3-methyl-5-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)phenyl]-4,6-diphenylpyrimidine
CID 166797282
4-cyclohexa-2,4-dien-1-ylsulfanyl-2-methyl-6-phenylpyrimidine
CID 91117344
8-[4-[2-methyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]quinoline
CID 155603380

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-phenylpyrimidine?
The IUPAC name of 2-methyl-4-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-phenylpyrimidine (CID 138636136) is 2-methyl-4-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-phenylpyrimidine.
What is the SMILES notation for 2-methyl-4-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-phenylpyrimidine?
The canonical SMILES for 2-methyl-4-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-phenylpyrimidine is Cc1nc(-c2ccccc2)cc(-c2cccc(C3=CC(C)CC=C3)c2)n1.
What is the InChIKey of 2-methyl-4-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-phenylpyrimidine?
The InChIKey is UCQDNOKWHZIJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2/c1-17-8-6-11-20(14-17)21-12-7-13-22(15-21)24-16-23(25-18(2)26-24)19-9-4-3-5-10-19/h3-7,9-17H,8H2,1-2H3.
What are the key properties of 2-methyl-4-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-phenylpyrimidine?
2-methyl-4-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-phenylpyrimidine has a molecular weight of 338.45 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-phenylpyrimidine is sourced from PubChem (CID 138636136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).