4-(2-ethylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine

C29H44N2 — CID 19839774

IUPAC4-(2-ethylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine
SMILESCCCCCCCCCC1CCC(CCc2cncnc2-c2ccccc2CC)CC1
InChIInChI=1S/C29H44N2/c1-3-5-6-7-8-9-10-13-24-16-18-25(19-17-24)20-21-27-22-30-23-31-29(27)28-15-12-11-14-26(28)4-2/h11-12,14-15,22-25H,3-10,13,16-21H2,1-2H3
InChIKeySSDACGZRNLKYTJ-UHFFFAOYSA-N
MW420.69 g/mol
LogP8.59
Rot. Bonds13

About 4-(2-ethylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine

4-(2-ethylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine (PubChem CID 19839774) has the molecular formula C29H44N2 and a molecular weight of 420.69 g/mol. Its IUPAC name is 4-(2-ethylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine.

Molecular Properties

Compound Name4-(2-ethylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine
PubChem CID19839774
Molecular FormulaC29H44N2
Molecular Weight420.69 g/mol
Exact Mass420.35
IUPAC Name4-(2-ethylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine
SMILESCCCCCCCCCC1CCC(CCc2cncnc2-c2ccccc2CC)CC1
InChIInChI=1S/C29H44N2/c1-3-5-6-7-8-9-10-13-24-16-18-25(19-17-24)20-21-27-22-30-23-31-29(27)28-15-12-11-14-26(28)4-2/h11-12,14-15,22-25H,3-10,13,16-21H2,1-2H3
InChIKeySSDACGZRNLKYTJ-UHFFFAOYSA-N
XLogP8.59
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.69
LogP ≤ 58.59
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-[2-(4-pentylcyclohexyl)ethyl]-4-(2-pentylphenyl)pyrimidine
CID 19839888
5-[2-(4-pentylcyclohexyl)ethyl]-4-(2-undecoxyphenyl)pyrimidine
CID 19839566
4-(2-fluorophenyl)-5-hexylpyrimidine
CID 22392469
4-(2-fluorophenyl)-5-pentylpyrimidine
CID 22392430
1-[2-(4-butylcyclohexyl)ethyl]-2-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 142630350
4-(2-heptylphenyl)-3-[1-(4-octylcyclohexyl)ethyl]pyridine
CID 19859771
tetradecane;undecylcyclopropane
CID 173215670
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
octadecane;pentadecylcyclopropane
CID 173301851
1,4-dihexylcyclohexane
CID 22947938
5-ethyl-2-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]pyridine
CID 18609134
(4-hexylcyclohexyl)methoxybenzene
CID 57019623

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine?
The IUPAC name of 4-(2-ethylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine (CID 19839774) is 4-(2-ethylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine.
What is the SMILES notation for 4-(2-ethylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine?
The canonical SMILES for 4-(2-ethylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine is CCCCCCCCCC1CCC(CCc2cncnc2-c2ccccc2CC)CC1.
What is the InChIKey of 4-(2-ethylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine?
The InChIKey is SSDACGZRNLKYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2/c1-3-5-6-7-8-9-10-13-24-16-18-25(19-17-24)20-21-27-22-30-23-31-29(27)28-15-12-11-14-26(28)4-2/h11-12,14-15,22-25H,3-10,13,16-21H2,1-2H3.
What are the key properties of 4-(2-ethylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine?
4-(2-ethylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine has a molecular weight of 420.69 g/mol, XLogP of 8.59, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine is sourced from PubChem (CID 19839774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).