1-methyl-4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]benzene;2-methyl-5-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]phenyl]pyrimidine;5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]phenyl]pyrimidine

C56H70N4 — CID 158651438

IUPAC1-methyl-4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]benzene;2-methyl-5-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]phenyl]pyrimidine;5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]phenyl]pyrimidine
SMILESCC1=CCC(CCc2ccc(-c3cnc(C)nc3)cc2)CC1.CC1=CCC(CCc2ccc(-c3ncc(C)cn3)cc2)CC1.CC1=CCC(CCc2ccc(C)cc2)CC1
InChIInChI=1S/2C20H24N2.C16H22/c1-15-3-5-17(6-4-15)7-8-18-9-11-19(12-10-18)20-13-21-16(2)22-14-20;1-15-3-5-17(6-4-15)7-8-18-9-11-19(12-10-18)20-21-13-16(2)14-22-20;1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16/h2*3,9-14,17H,4-8H2,1-2H3;3-5,7-8,16H,6,9-12H2,1-2H3
InChIKeyIBPKIWKCLGNIFG-UHFFFAOYSA-N
MW799.20 g/mol
LogP14.94
Rot. Bonds11

About 1-methyl-4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]benzene;2-methyl-5-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]phenyl]pyrimidine;5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]phenyl]pyrimidine

1-methyl-4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]benzene;2-methyl-5-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]phenyl]pyrimidine;5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]phenyl]pyrimidine (PubChem CID 158651438) has the molecular formula C56H70N4 and a molecular weight of 799.20 g/mol. Its IUPAC name is 1-methyl-4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]benzene;2-methyl-5-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]phenyl]pyrimidine;5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]phenyl]pyrimidine.

Molecular Properties

Compound Name1-methyl-4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]benzene;2-methyl-5-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]phenyl]pyrimidine;5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]phenyl]pyrimidine
PubChem CID158651438
Molecular FormulaC56H70N4
Molecular Weight799.20 g/mol
Exact Mass798.56
IUPAC Name1-methyl-4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]benzene;2-methyl-5-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]phenyl]pyrimidine;5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]phenyl]pyrimidine
SMILESCC1=CCC(CCc2ccc(-c3cnc(C)nc3)cc2)CC1.CC1=CCC(CCc2ccc(-c3ncc(C)cn3)cc2)CC1.CC1=CCC(CCc2ccc(C)cc2)CC1
InChIInChI=1S/2C20H24N2.C16H22/c1-15-3-5-17(6-4-15)7-8-18-9-11-19(12-10-18)20-13-21-16(2)22-14-20;1-15-3-5-17(6-4-15)7-8-18-9-11-19(12-10-18)20-21-13-16(2)14-22-20;1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16/h2*3,9-14,17H,4-8H2,1-2H3;3-5,7-8,16H,6,9-12H2,1-2H3
InChIKeyIBPKIWKCLGNIFG-UHFFFAOYSA-N
XLogP14.94
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.20
LogP ≤ 514.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-methyl-4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]benzene;2-methyl-5-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]phenyl]pyrimidine;5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]phenyl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]benzene;2-methyl-5-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]phenyl]pyrimidine;5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]phenyl]pyrimidine?
The IUPAC name of 1-methyl-4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]benzene;2-methyl-5-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]phenyl]pyrimidine;5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]phenyl]pyrimidine (CID 158651438) is 1-methyl-4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]benzene;2-methyl-5-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]phenyl]pyrimidine;5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]phenyl]pyrimidine.
What is the SMILES notation for 1-methyl-4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]benzene;2-methyl-5-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]phenyl]pyrimidine;5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]phenyl]pyrimidine?
The canonical SMILES for 1-methyl-4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]benzene;2-methyl-5-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]phenyl]pyrimidine;5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]phenyl]pyrimidine is CC1=CCC(CCc2ccc(-c3cnc(C)nc3)cc2)CC1.CC1=CCC(CCc2ccc(-c3ncc(C)cn3)cc2)CC1.CC1=CCC(CCc2ccc(C)cc2)CC1.
What is the InChIKey of 1-methyl-4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]benzene;2-methyl-5-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]phenyl]pyrimidine;5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]phenyl]pyrimidine?
The InChIKey is IBPKIWKCLGNIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H24N2.C16H22/c1-15-3-5-17(6-4-15)7-8-18-9-11-19(12-10-18)20-13-21-16(2)22-14-20;1-15-3-5-17(6-4-15)7-8-18-9-11-19(12-10-18)20-21-13-16(2)14-22-20;1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16/h2*3,9-14,17H,4-8H2,1-2H3;3-5,7-8,16H,6,9-12H2,1-2H3.
What are the key properties of 1-methyl-4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]benzene;2-methyl-5-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]phenyl]pyrimidine;5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]phenyl]pyrimidine?
1-methyl-4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]benzene;2-methyl-5-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]phenyl]pyrimidine;5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]phenyl]pyrimidine has a molecular weight of 799.20 g/mol, XLogP of 14.94, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]benzene;2-methyl-5-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]phenyl]pyrimidine;5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]phenyl]pyrimidine is sourced from PubChem (CID 158651438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).