2-(2-methyl-4-pentylphenyl)-5-[2-(4-pentylcyclohexyl)ethyl]pyrimidine

C29H44N2 — CID 54549781

IUPAC2-(2-methyl-4-pentylphenyl)-5-[2-(4-pentylcyclohexyl)ethyl]pyrimidine
SMILESCCCCCc1ccc(-c2ncc(CCC3CCC(CCCCC)CC3)cn2)c(C)c1
InChIInChI=1S/C29H44N2/c1-4-6-8-10-24-12-14-25(15-13-24)16-17-27-21-30-29(31-22-27)28-19-18-26(20-23(28)3)11-9-7-5-2/h18-22,24-25H,4-17H2,1-3H3
InChIKeyZJCFLONRXQLQTM-UHFFFAOYSA-N
MW420.69 g/mol
LogP8.50
Rot. Bonds12

About 2-(2-methyl-4-pentylphenyl)-5-[2-(4-pentylcyclohexyl)ethyl]pyrimidine

2-(2-methyl-4-pentylphenyl)-5-[2-(4-pentylcyclohexyl)ethyl]pyrimidine (PubChem CID 54549781) has the molecular formula C29H44N2 and a molecular weight of 420.69 g/mol. Its IUPAC name is 2-(2-methyl-4-pentylphenyl)-5-[2-(4-pentylcyclohexyl)ethyl]pyrimidine.

Molecular Properties

Compound Name2-(2-methyl-4-pentylphenyl)-5-[2-(4-pentylcyclohexyl)ethyl]pyrimidine
PubChem CID54549781
Molecular FormulaC29H44N2
Molecular Weight420.69 g/mol
Exact Mass420.35
IUPAC Name2-(2-methyl-4-pentylphenyl)-5-[2-(4-pentylcyclohexyl)ethyl]pyrimidine
SMILESCCCCCc1ccc(-c2ncc(CCC3CCC(CCCCC)CC3)cn2)c(C)c1
InChIInChI=1S/C29H44N2/c1-4-6-8-10-24-12-14-25(15-13-24)16-17-27-21-30-29(31-22-27)28-19-18-26(20-23(28)3)11-9-7-5-2/h18-22,24-25H,4-17H2,1-3H3
InChIKeyZJCFLONRXQLQTM-UHFFFAOYSA-N
XLogP8.50
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.69
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-nonyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839661
2-(4-heptylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine
CID 54214965
5-butyl-2-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyrimidine
CID 70403730
5-pentyl-2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839743
2-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-5-pentylpyridine
CID 57072579
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
2-methyl-1-[2-(4-nonylcyclohexyl)ethyl]-4-pentylbenzene
CID 19008463
2-methyl-1,4-bis[2-(4-nonylcyclohexyl)ethyl]benzene
CID 19008279
5-[2-(4-ethylcyclohexyl)ethyl]-2-(4-nonylphenyl)pyrimidine
CID 54448604
2-methyl-1-[3-methyl-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-4-[2-(4-nonylcyclohexyl)ethyl]benzene
CID 18649509
2-methyl-4-nonyl-1-(4-nonylcyclohexyl)benzene
CID 19008146
5-octyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyridine
CID 18609154

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-pentylphenyl)-5-[2-(4-pentylcyclohexyl)ethyl]pyrimidine?
The IUPAC name of 2-(2-methyl-4-pentylphenyl)-5-[2-(4-pentylcyclohexyl)ethyl]pyrimidine (CID 54549781) is 2-(2-methyl-4-pentylphenyl)-5-[2-(4-pentylcyclohexyl)ethyl]pyrimidine.
What is the SMILES notation for 2-(2-methyl-4-pentylphenyl)-5-[2-(4-pentylcyclohexyl)ethyl]pyrimidine?
The canonical SMILES for 2-(2-methyl-4-pentylphenyl)-5-[2-(4-pentylcyclohexyl)ethyl]pyrimidine is CCCCCc1ccc(-c2ncc(CCC3CCC(CCCCC)CC3)cn2)c(C)c1.
What is the InChIKey of 2-(2-methyl-4-pentylphenyl)-5-[2-(4-pentylcyclohexyl)ethyl]pyrimidine?
The InChIKey is ZJCFLONRXQLQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2/c1-4-6-8-10-24-12-14-25(15-13-24)16-17-27-21-30-29(31-22-27)28-19-18-26(20-23(28)3)11-9-7-5-2/h18-22,24-25H,4-17H2,1-3H3.
What are the key properties of 2-(2-methyl-4-pentylphenyl)-5-[2-(4-pentylcyclohexyl)ethyl]pyrimidine?
2-(2-methyl-4-pentylphenyl)-5-[2-(4-pentylcyclohexyl)ethyl]pyrimidine has a molecular weight of 420.69 g/mol, XLogP of 8.50, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-pentylphenyl)-5-[2-(4-pentylcyclohexyl)ethyl]pyrimidine is sourced from PubChem (CID 54549781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).