5-(4-heptoxyphenyl)-2-[2-(4-propylcyclohexyl)ethyl]pyrimidine

C28H42N2O — CID 19839624

IUPAC5-(4-heptoxyphenyl)-2-[2-(4-propylcyclohexyl)ethyl]pyrimidine
SMILESCCCCCCCOc1ccc(-c2cnc(CCC3CCC(CCC)CC3)nc2)cc1
InChIInChI=1S/C28H42N2O/c1-3-5-6-7-8-20-31-27-17-15-25(16-18-27)26-21-29-28(30-22-26)19-14-24-12-10-23(9-4-2)11-13-24/h15-18,21-24H,3-14,19-20H2,1-2H3
InChIKeyDIUPNFQJRAWKMC-UHFFFAOYSA-N
MW422.66 g/mol
LogP8.03
Rot. Bonds13

About 5-(4-heptoxyphenyl)-2-[2-(4-propylcyclohexyl)ethyl]pyrimidine

5-(4-heptoxyphenyl)-2-[2-(4-propylcyclohexyl)ethyl]pyrimidine (PubChem CID 19839624) has the molecular formula C28H42N2O and a molecular weight of 422.66 g/mol. Its IUPAC name is 5-(4-heptoxyphenyl)-2-[2-(4-propylcyclohexyl)ethyl]pyrimidine.

Molecular Properties

Compound Name5-(4-heptoxyphenyl)-2-[2-(4-propylcyclohexyl)ethyl]pyrimidine
PubChem CID19839624
Molecular FormulaC28H42N2O
Molecular Weight422.66 g/mol
Exact Mass422.33
IUPAC Name5-(4-heptoxyphenyl)-2-[2-(4-propylcyclohexyl)ethyl]pyrimidine
SMILESCCCCCCCOc1ccc(-c2cnc(CCC3CCC(CCC)CC3)nc2)cc1
InChIInChI=1S/C28H42N2O/c1-3-5-6-7-8-20-31-27-17-15-25(16-18-27)26-21-29-28(30-22-26)19-14-24-12-10-23(9-4-2)11-13-24/h15-18,21-24H,3-14,19-20H2,1-2H3
InChIKeyDIUPNFQJRAWKMC-UHFFFAOYSA-N
XLogP8.03
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.66
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-nonoxyphenyl)-2-[2-(4-propylcyclohexyl)ethyl]pyrimidine
CID 19839963
5-[4-[4-(6-cyclopentylhexoxy)phenyl]phenyl]-2-heptylpyrimidine
CID 19083592
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
3-(4-hexoxyphenyl)-6-[2-(4-propylcyclohexyl)ethyl]pyridazine
CID 139779161
5-(4-decoxyphenyl)-2-[5-(2-ethoxyethoxy)pentyl]pyrimidine
CID 139657337
5-[2-(4-heptylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine;5-[2-(4-nonylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine
CID 157335064
2-(4-octylcyclohexyl)-5-(4-pentoxyphenyl)pyridine
CID 19859736
5-pentoxy-2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyridine
CID 18635623
1-(2-cyclohexylethyl)-4-(4-heptoxyphenyl)benzene
CID 173349748
1-(2-cyclohexylethyl)-4-(4-undecoxyphenyl)benzene
CID 173349817
5-(7-cyclopropylheptoxy)-2-(4-nonoxyphenyl)pyrimidine
CID 14474617
5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474626

Frequently Asked Questions

What is the IUPAC name of 5-(4-heptoxyphenyl)-2-[2-(4-propylcyclohexyl)ethyl]pyrimidine?
The IUPAC name of 5-(4-heptoxyphenyl)-2-[2-(4-propylcyclohexyl)ethyl]pyrimidine (CID 19839624) is 5-(4-heptoxyphenyl)-2-[2-(4-propylcyclohexyl)ethyl]pyrimidine.
What is the SMILES notation for 5-(4-heptoxyphenyl)-2-[2-(4-propylcyclohexyl)ethyl]pyrimidine?
The canonical SMILES for 5-(4-heptoxyphenyl)-2-[2-(4-propylcyclohexyl)ethyl]pyrimidine is CCCCCCCOc1ccc(-c2cnc(CCC3CCC(CCC)CC3)nc2)cc1.
What is the InChIKey of 5-(4-heptoxyphenyl)-2-[2-(4-propylcyclohexyl)ethyl]pyrimidine?
The InChIKey is DIUPNFQJRAWKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O/c1-3-5-6-7-8-20-31-27-17-15-25(16-18-27)26-21-29-28(30-22-26)19-14-24-12-10-23(9-4-2)11-13-24/h15-18,21-24H,3-14,19-20H2,1-2H3.
What are the key properties of 5-(4-heptoxyphenyl)-2-[2-(4-propylcyclohexyl)ethyl]pyrimidine?
5-(4-heptoxyphenyl)-2-[2-(4-propylcyclohexyl)ethyl]pyrimidine has a molecular weight of 422.66 g/mol, XLogP of 8.03, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-heptoxyphenyl)-2-[2-(4-propylcyclohexyl)ethyl]pyrimidine is sourced from PubChem (CID 19839624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).