4-methyl-2-(4-pentylcyclohexyl)-5-(4-pentylphenyl)pyrimidine

C27H40N2 — CID 70492636

IUPAC4-methyl-2-(4-pentylcyclohexyl)-5-(4-pentylphenyl)pyrimidine
SMILESCCCCCc1ccc(-c2cnc(C3CCC(CCCCC)CC3)nc2C)cc1
InChIInChI=1S/C27H40N2/c1-4-6-8-10-22-12-16-24(17-13-22)26-20-28-27(29-21(26)3)25-18-14-23(15-19-25)11-9-7-5-2/h12-13,16-17,20,23,25H,4-11,14-15,18-19H2,1-3H3
InChIKeyVRHQDZQBGABXBC-UHFFFAOYSA-N
MW392.63 g/mol
LogP8.04
Rot. Bonds10

About 4-methyl-2-(4-pentylcyclohexyl)-5-(4-pentylphenyl)pyrimidine

4-methyl-2-(4-pentylcyclohexyl)-5-(4-pentylphenyl)pyrimidine (PubChem CID 70492636) has the molecular formula C27H40N2 and a molecular weight of 392.63 g/mol. Its IUPAC name is 4-methyl-2-(4-pentylcyclohexyl)-5-(4-pentylphenyl)pyrimidine.

Molecular Properties

Compound Name4-methyl-2-(4-pentylcyclohexyl)-5-(4-pentylphenyl)pyrimidine
PubChem CID70492636
Molecular FormulaC27H40N2
Molecular Weight392.63 g/mol
Exact Mass392.32
IUPAC Name4-methyl-2-(4-pentylcyclohexyl)-5-(4-pentylphenyl)pyrimidine
SMILESCCCCCc1ccc(-c2cnc(C3CCC(CCCCC)CC3)nc2C)cc1
InChIInChI=1S/C27H40N2/c1-4-6-8-10-22-12-16-24(17-13-22)26-20-28-27(29-21(26)3)25-18-14-23(15-19-25)11-9-7-5-2/h12-13,16-17,20,23,25H,4-11,14-15,18-19H2,1-3H3
InChIKeyVRHQDZQBGABXBC-UHFFFAOYSA-N
XLogP8.04
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.63
LogP ≤ 58.04
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

1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene
CID 18965894
5-(4-hexylphenyl)-2-(4-octylcyclohexyl)pyridine
CID 19858862
3-(4-hexylcyclohexyl)-5-(4-pentylphenyl)-1,2,4-oxadiazole
CID 4693342
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20539325
1-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951
5-hexyl-2-[4-[4-(4-pentylcyclohexyl)butyl]phenyl]pyridine
CID 154424949
5-heptyl-2-[4-[4-(4-pentylcyclohexyl)butyl]phenyl]pyridine
CID 154424950

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-pentylcyclohexyl)-5-(4-pentylphenyl)pyrimidine?
The IUPAC name of 4-methyl-2-(4-pentylcyclohexyl)-5-(4-pentylphenyl)pyrimidine (CID 70492636) is 4-methyl-2-(4-pentylcyclohexyl)-5-(4-pentylphenyl)pyrimidine.
What is the SMILES notation for 4-methyl-2-(4-pentylcyclohexyl)-5-(4-pentylphenyl)pyrimidine?
The canonical SMILES for 4-methyl-2-(4-pentylcyclohexyl)-5-(4-pentylphenyl)pyrimidine is CCCCCc1ccc(-c2cnc(C3CCC(CCCCC)CC3)nc2C)cc1.
What is the InChIKey of 4-methyl-2-(4-pentylcyclohexyl)-5-(4-pentylphenyl)pyrimidine?
The InChIKey is VRHQDZQBGABXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2/c1-4-6-8-10-22-12-16-24(17-13-22)26-20-28-27(29-21(26)3)25-18-14-23(15-19-25)11-9-7-5-2/h12-13,16-17,20,23,25H,4-11,14-15,18-19H2,1-3H3.
What are the key properties of 4-methyl-2-(4-pentylcyclohexyl)-5-(4-pentylphenyl)pyrimidine?
4-methyl-2-(4-pentylcyclohexyl)-5-(4-pentylphenyl)pyrimidine has a molecular weight of 392.63 g/mol, XLogP of 8.04, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-pentylcyclohexyl)-5-(4-pentylphenyl)pyrimidine is sourced from PubChem (CID 70492636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).