5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine

C31H46N2 — CID 15114350

IUPAC5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine
SMILESCCCCCC1CCC(c2ccc(-c3ncc(C4CCC(CCCC)CC4)cn3)cc2)CC1
InChIInChI=1S/C31H46N2/c1-3-5-7-9-25-10-14-26(15-11-25)27-18-20-29(21-19-27)31-32-22-30(23-33-31)28-16-12-24(13-17-28)8-6-4-2/h18-26,28H,3-17H2,1-2H3
InChIKeyKBMCJYOBURLZDY-UHFFFAOYSA-N
MW446.72 g/mol
LogP9.46
Rot. Bonds10

About 5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine

5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine (PubChem CID 15114350) has the molecular formula C31H46N2 and a molecular weight of 446.72 g/mol. Its IUPAC name is 5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine.

Molecular Properties

Compound Name5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine
PubChem CID15114350
Molecular FormulaC31H46N2
Molecular Weight446.72 g/mol
Exact Mass446.37
IUPAC Name5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine
SMILESCCCCCC1CCC(c2ccc(-c3ncc(C4CCC(CCCC)CC4)cn3)cc2)CC1
InChIInChI=1S/C31H46N2/c1-3-5-7-9-25-10-14-26(15-11-25)27-18-20-29(21-19-27)31-32-22-30(23-33-31)28-16-12-24(13-17-28)8-6-4-2/h18-26,28H,3-17H2,1-2H3
InChIKeyKBMCJYOBURLZDY-UHFFFAOYSA-N
XLogP9.46
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 59.46
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-(4-pentylcyclohexyl)-2-(4-propan-2-ylphenyl)pyrimidine
CID 58862882
2-(4-fluorophenyl)-5-[4-(4-octylcyclohexyl)phenyl]pyrimidine
CID 18650826
5-(4-butylcyclohexyl)-2-(4-nonoxyphenyl)pyrimidine
CID 19839865
2-(4-heptoxyphenyl)-5-(4-heptylcyclohexyl)pyrimidine;2-(4-heptoxyphenyl)-5-(4-pentylcyclohexyl)pyrimidine
CID 160954662
5-(4-heptylcyclohexyl)-2-(4-methoxyphenyl)pyrimidine
CID 19839897
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
1-hexyl-4-[4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]cyclohexane-1-carbonitrile
CID 18644684
2-(4-methylphenyl)-5-(4-propylcyclohexyl)pyrimidine
CID 134353176
2-(3,4-difluorophenyl)-5-[4-(4-nonylcyclohexyl)phenyl]pyrimidine
CID 18650816

Frequently Asked Questions

What is the IUPAC name of 5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine?
The IUPAC name of 5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine (CID 15114350) is 5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine.
What is the SMILES notation for 5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine?
The canonical SMILES for 5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine is CCCCCC1CCC(c2ccc(-c3ncc(C4CCC(CCCC)CC4)cn3)cc2)CC1.
What is the InChIKey of 5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine?
The InChIKey is KBMCJYOBURLZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2/c1-3-5-7-9-25-10-14-26(15-11-25)27-18-20-29(21-19-27)31-32-22-30(23-33-31)28-16-12-24(13-17-28)8-6-4-2/h18-26,28H,3-17H2,1-2H3.
What are the key properties of 5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine?
5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine has a molecular weight of 446.72 g/mol, XLogP of 9.46, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine is sourced from PubChem (CID 15114350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).