2-(4-heptoxyphenyl)-5-(4-heptylcyclohexyl)pyrimidine;2-(4-heptoxyphenyl)-5-(4-pentylcyclohexyl)pyrimidine

C58H88N4O2 — CID 160954662

IUPAC2-(4-heptoxyphenyl)-5-(4-heptylcyclohexyl)pyrimidine;2-(4-heptoxyphenyl)-5-(4-pentylcyclohexyl)pyrimidine
SMILESCCCCCCCOc1ccc(-c2ncc(C3CCC(CCCCC)CC3)cn2)cc1.CCCCCCCOc1ccc(-c2ncc(C3CCC(CCCCCCC)CC3)cn2)cc1
InChIInChI=1S/C30H46N2O.C28H42N2O/c1-3-5-7-9-11-13-25-14-16-26(17-15-25)28-23-31-30(32-24-28)27-18-20-29(21-19-27)33-22-12-10-8-6-4-2;1-3-5-7-8-10-20-31-27-18-16-25(17-19-27)28-29-21-26(22-30-28)24-14-12-23(13-15-24)11-9-6-4-2/h18-21,23-26H,3-17,22H2,1-2H3;16-19,21-24H,3-15,20H2,1-2H3
InChIKeySWFNKRHCJCOLOL-UHFFFAOYSA-N
MW873.37 g/mol
LogP17.47
Rot. Bonds28

About 2-(4-heptoxyphenyl)-5-(4-heptylcyclohexyl)pyrimidine;2-(4-heptoxyphenyl)-5-(4-pentylcyclohexyl)pyrimidine

2-(4-heptoxyphenyl)-5-(4-heptylcyclohexyl)pyrimidine;2-(4-heptoxyphenyl)-5-(4-pentylcyclohexyl)pyrimidine (PubChem CID 160954662) has the molecular formula C58H88N4O2 and a molecular weight of 873.37 g/mol. Its IUPAC name is 2-(4-heptoxyphenyl)-5-(4-heptylcyclohexyl)pyrimidine;2-(4-heptoxyphenyl)-5-(4-pentylcyclohexyl)pyrimidine.

Molecular Properties

Compound Name2-(4-heptoxyphenyl)-5-(4-heptylcyclohexyl)pyrimidine;2-(4-heptoxyphenyl)-5-(4-pentylcyclohexyl)pyrimidine
PubChem CID160954662
Molecular FormulaC58H88N4O2
Molecular Weight873.37 g/mol
Exact Mass872.69
IUPAC Name2-(4-heptoxyphenyl)-5-(4-heptylcyclohexyl)pyrimidine;2-(4-heptoxyphenyl)-5-(4-pentylcyclohexyl)pyrimidine
SMILESCCCCCCCOc1ccc(-c2ncc(C3CCC(CCCCC)CC3)cn2)cc1.CCCCCCCOc1ccc(-c2ncc(C3CCC(CCCCCCC)CC3)cn2)cc1
InChIInChI=1S/C30H46N2O.C28H42N2O/c1-3-5-7-9-11-13-25-14-16-26(17-15-25)28-23-31-30(32-24-28)27-18-20-29(21-19-27)33-22-12-10-8-6-4-2;1-3-5-7-8-10-20-31-27-18-16-25(17-19-27)28-29-21-26(22-30-28)24-14-12-23(13-15-24)11-9-6-4-2/h18-21,23-26H,3-17,22H2,1-2H3;16-19,21-24H,3-15,20H2,1-2H3
InChIKeySWFNKRHCJCOLOL-UHFFFAOYSA-N
XLogP17.47
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.37
LogP ≤ 517.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-butylcyclohexyl)-2-(4-nonoxyphenyl)pyrimidine
CID 19839865
5-(7-cyclopropylheptoxy)-2-(4-nonoxyphenyl)pyrimidine
CID 14474617
5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474626
5-(7-cyclopropylheptoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474619
5-(4-heptylcyclohexyl)-2-(4-methoxyphenyl)pyrimidine
CID 19839897
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
2-[4-(6-cyclopropylhexoxy)phenyl]-5-decylpyrimidine
CID 14474593
5-[2-(4-heptylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine;5-[2-(4-nonylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine
CID 157335064
2-[4-(8-cyclopentyloctoxy)phenyl]-5-nonoxypyrimidine
CID 19083480

Frequently Asked Questions

What is the IUPAC name of 2-(4-heptoxyphenyl)-5-(4-heptylcyclohexyl)pyrimidine;2-(4-heptoxyphenyl)-5-(4-pentylcyclohexyl)pyrimidine?
The IUPAC name of 2-(4-heptoxyphenyl)-5-(4-heptylcyclohexyl)pyrimidine;2-(4-heptoxyphenyl)-5-(4-pentylcyclohexyl)pyrimidine (CID 160954662) is 2-(4-heptoxyphenyl)-5-(4-heptylcyclohexyl)pyrimidine;2-(4-heptoxyphenyl)-5-(4-pentylcyclohexyl)pyrimidine.
What is the SMILES notation for 2-(4-heptoxyphenyl)-5-(4-heptylcyclohexyl)pyrimidine;2-(4-heptoxyphenyl)-5-(4-pentylcyclohexyl)pyrimidine?
The canonical SMILES for 2-(4-heptoxyphenyl)-5-(4-heptylcyclohexyl)pyrimidine;2-(4-heptoxyphenyl)-5-(4-pentylcyclohexyl)pyrimidine is CCCCCCCOc1ccc(-c2ncc(C3CCC(CCCCC)CC3)cn2)cc1.CCCCCCCOc1ccc(-c2ncc(C3CCC(CCCCCCC)CC3)cn2)cc1.
What is the InChIKey of 2-(4-heptoxyphenyl)-5-(4-heptylcyclohexyl)pyrimidine;2-(4-heptoxyphenyl)-5-(4-pentylcyclohexyl)pyrimidine?
The InChIKey is SWFNKRHCJCOLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O.C28H42N2O/c1-3-5-7-9-11-13-25-14-16-26(17-15-25)28-23-31-30(32-24-28)27-18-20-29(21-19-27)33-22-12-10-8-6-4-2;1-3-5-7-8-10-20-31-27-18-16-25(17-19-27)28-29-21-26(22-30-28)24-14-12-23(13-15-24)11-9-6-4-2/h18-21,23-26H,3-17,22H2,1-2H3;16-19,21-24H,3-15,20H2,1-2H3.
What are the key properties of 2-(4-heptoxyphenyl)-5-(4-heptylcyclohexyl)pyrimidine;2-(4-heptoxyphenyl)-5-(4-pentylcyclohexyl)pyrimidine?
2-(4-heptoxyphenyl)-5-(4-heptylcyclohexyl)pyrimidine;2-(4-heptoxyphenyl)-5-(4-pentylcyclohexyl)pyrimidine has a molecular weight of 873.37 g/mol, XLogP of 17.47, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-heptoxyphenyl)-5-(4-heptylcyclohexyl)pyrimidine;2-(4-heptoxyphenyl)-5-(4-pentylcyclohexyl)pyrimidine is sourced from PubChem (CID 160954662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).