5-(4-heptylcyclohexyl)-2-(4-methoxyphenyl)pyrimidine

C24H34N2O — CID 19839897

IUPAC5-(4-heptylcyclohexyl)-2-(4-methoxyphenyl)pyrimidine
SMILESCCCCCCCC1CCC(c2cnc(-c3ccc(OC)cc3)nc2)CC1
InChIInChI=1S/C24H34N2O/c1-3-4-5-6-7-8-19-9-11-20(12-10-19)22-17-25-24(26-18-22)21-13-15-23(27-2)16-14-21/h13-20H,3-12H2,1-2H3
InChIKeyHBRZAIZECCNVCF-UHFFFAOYSA-N
MW366.55 g/mol
LogP6.79
Rot. Bonds9

About 5-(4-heptylcyclohexyl)-2-(4-methoxyphenyl)pyrimidine

5-(4-heptylcyclohexyl)-2-(4-methoxyphenyl)pyrimidine (PubChem CID 19839897) has the molecular formula C24H34N2O and a molecular weight of 366.55 g/mol. Its IUPAC name is 5-(4-heptylcyclohexyl)-2-(4-methoxyphenyl)pyrimidine.

Molecular Properties

Compound Name5-(4-heptylcyclohexyl)-2-(4-methoxyphenyl)pyrimidine
PubChem CID19839897
Molecular FormulaC24H34N2O
Molecular Weight366.55 g/mol
Exact Mass366.27
IUPAC Name5-(4-heptylcyclohexyl)-2-(4-methoxyphenyl)pyrimidine
SMILESCCCCCCCC1CCC(c2cnc(-c3ccc(OC)cc3)nc2)CC1
InChIInChI=1S/C24H34N2O/c1-3-4-5-6-7-8-19-9-11-20(12-10-19)22-17-25-24(26-18-22)21-13-15-23(27-2)16-14-21/h13-20H,3-12H2,1-2H3
InChIKeyHBRZAIZECCNVCF-UHFFFAOYSA-N
XLogP6.79
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 56.79
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

2-(4-heptoxyphenyl)-5-(4-heptylcyclohexyl)pyrimidine;2-(4-heptoxyphenyl)-5-(4-pentylcyclohexyl)pyrimidine
CID 160954662
5-(4-butylcyclohexyl)-2-(4-nonoxyphenyl)pyrimidine
CID 19839865
5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine
CID 15114350
1-methoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539339
5-(4-pentylcyclohexyl)-2-(4-propan-2-ylphenyl)pyrimidine
CID 58862882
5-[2-(4-butylcyclohexyl)ethyl]-2-(4-methoxyphenyl)pyrimidine
CID 54184232
5-(7-cyclopropylheptoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474619
5-(7-cyclopropylheptoxy)-2-(4-nonoxyphenyl)pyrimidine
CID 14474617
5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474626
5-(4-methoxyphenyl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2,4-oxadiazole
CID 3884067
1-[4-(4-butylcyclohexyl)cyclohexyl]-4-methoxybenzene;1-methoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 144714458
1-methoxy-4-[4-[(4-pentylcyclohexyl)methyl]cyclohexyl]benzene
CID 139724432

Frequently Asked Questions

What is the IUPAC name of 5-(4-heptylcyclohexyl)-2-(4-methoxyphenyl)pyrimidine?
The IUPAC name of 5-(4-heptylcyclohexyl)-2-(4-methoxyphenyl)pyrimidine (CID 19839897) is 5-(4-heptylcyclohexyl)-2-(4-methoxyphenyl)pyrimidine.
What is the SMILES notation for 5-(4-heptylcyclohexyl)-2-(4-methoxyphenyl)pyrimidine?
The canonical SMILES for 5-(4-heptylcyclohexyl)-2-(4-methoxyphenyl)pyrimidine is CCCCCCCC1CCC(c2cnc(-c3ccc(OC)cc3)nc2)CC1.
What is the InChIKey of 5-(4-heptylcyclohexyl)-2-(4-methoxyphenyl)pyrimidine?
The InChIKey is HBRZAIZECCNVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O/c1-3-4-5-6-7-8-19-9-11-20(12-10-19)22-17-25-24(26-18-22)21-13-15-23(27-2)16-14-21/h13-20H,3-12H2,1-2H3.
What are the key properties of 5-(4-heptylcyclohexyl)-2-(4-methoxyphenyl)pyrimidine?
5-(4-heptylcyclohexyl)-2-(4-methoxyphenyl)pyrimidine has a molecular weight of 366.55 g/mol, XLogP of 6.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-heptylcyclohexyl)-2-(4-methoxyphenyl)pyrimidine is sourced from PubChem (CID 19839897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).