2-[4-(4-methylcyclohexyl)cyclohexyl]-5-(4-methylphenyl)pyrimidine

C24H32N2 — CID 21359920

IUPAC2-[4-(4-methylcyclohexyl)cyclohexyl]-5-(4-methylphenyl)pyrimidine
SMILESCc1ccc(-c2cnc(C3CCC(C4CCC(C)CC4)CC3)nc2)cc1
InChIInChI=1S/C24H32N2/c1-17-3-7-19(8-4-17)20-11-13-22(14-12-20)24-25-15-23(16-26-24)21-9-5-18(2)6-10-21/h5-6,9-10,15-17,19-20,22H,3-4,7-8,11-14H2,1-2H3
InChIKeyNEZLBOCWNADVBH-UHFFFAOYSA-N
MW348.53 g/mol
LogP6.55
Rot. Bonds3

About 2-[4-(4-methylcyclohexyl)cyclohexyl]-5-(4-methylphenyl)pyrimidine

2-[4-(4-methylcyclohexyl)cyclohexyl]-5-(4-methylphenyl)pyrimidine (PubChem CID 21359920) has the molecular formula C24H32N2 and a molecular weight of 348.53 g/mol. Its IUPAC name is 2-[4-(4-methylcyclohexyl)cyclohexyl]-5-(4-methylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[4-(4-methylcyclohexyl)cyclohexyl]-5-(4-methylphenyl)pyrimidine
PubChem CID21359920
Molecular FormulaC24H32N2
Molecular Weight348.53 g/mol
Exact Mass348.26
IUPAC Name2-[4-(4-methylcyclohexyl)cyclohexyl]-5-(4-methylphenyl)pyrimidine
SMILESCc1ccc(-c2cnc(C3CCC(C4CCC(C)CC4)CC3)nc2)cc1
InChIInChI=1S/C24H32N2/c1-17-3-7-19(8-4-17)20-11-13-22(14-12-20)24-25-15-23(16-26-24)21-9-5-18(2)6-10-21/h5-6,9-10,15-17,19-20,22H,3-4,7-8,11-14H2,1-2H3
InChIKeyNEZLBOCWNADVBH-UHFFFAOYSA-N
XLogP6.55
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylcyclohexyl)cyclohexyl]-5-(4-methylphenyl)pyrimidine?
The IUPAC name of 2-[4-(4-methylcyclohexyl)cyclohexyl]-5-(4-methylphenyl)pyrimidine (CID 21359920) is 2-[4-(4-methylcyclohexyl)cyclohexyl]-5-(4-methylphenyl)pyrimidine.
What is the SMILES notation for 2-[4-(4-methylcyclohexyl)cyclohexyl]-5-(4-methylphenyl)pyrimidine?
The canonical SMILES for 2-[4-(4-methylcyclohexyl)cyclohexyl]-5-(4-methylphenyl)pyrimidine is Cc1ccc(-c2cnc(C3CCC(C4CCC(C)CC4)CC3)nc2)cc1.
What is the InChIKey of 2-[4-(4-methylcyclohexyl)cyclohexyl]-5-(4-methylphenyl)pyrimidine?
The InChIKey is NEZLBOCWNADVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2/c1-17-3-7-19(8-4-17)20-11-13-22(14-12-20)24-25-15-23(16-26-24)21-9-5-18(2)6-10-21/h5-6,9-10,15-17,19-20,22H,3-4,7-8,11-14H2,1-2H3.
What are the key properties of 2-[4-(4-methylcyclohexyl)cyclohexyl]-5-(4-methylphenyl)pyrimidine?
2-[4-(4-methylcyclohexyl)cyclohexyl]-5-(4-methylphenyl)pyrimidine has a molecular weight of 348.53 g/mol, XLogP of 6.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylcyclohexyl)cyclohexyl]-5-(4-methylphenyl)pyrimidine is sourced from PubChem (CID 21359920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).