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

C21H26F2N2O — CID 3540134

IUPAC5-(4-butylcyclohexyl)-2-[4-(difluoromethoxy)phenyl]pyrimidine
SMILESCCCCC1CCC(c2cnc(-c3ccc(OC(F)F)cc3)nc2)CC1
InChIInChI=1S/C21H26F2N2O/c1-2-3-4-15-5-7-16(8-6-15)18-13-24-20(25-14-18)17-9-11-19(12-10-17)26-21(22)23/h9-16,21H,2-8H2,1H3
InChIKeyGKULYTBGKCLFOS-UHFFFAOYSA-N
MW360.45 g/mol
LogP6.21
Rot. Bonds7

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

5-(4-butylcyclohexyl)-2-[4-(difluoromethoxy)phenyl]pyrimidine (PubChem CID 3540134) has the molecular formula C21H26F2N2O and a molecular weight of 360.45 g/mol. Its IUPAC name is 5-(4-butylcyclohexyl)-2-[4-(difluoromethoxy)phenyl]pyrimidine.

Molecular Properties

Compound Name5-(4-butylcyclohexyl)-2-[4-(difluoromethoxy)phenyl]pyrimidine
PubChem CID3540134
Molecular FormulaC21H26F2N2O
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name5-(4-butylcyclohexyl)-2-[4-(difluoromethoxy)phenyl]pyrimidine
SMILESCCCCC1CCC(c2cnc(-c3ccc(OC(F)F)cc3)nc2)CC1
InChIInChI=1S/C21H26F2N2O/c1-2-3-4-15-5-7-16(8-6-15)18-13-24-20(25-14-18)17-9-11-19(12-10-17)26-21(22)23/h9-16,21H,2-8H2,1H3
InChIKeyGKULYTBGKCLFOS-UHFFFAOYSA-N
XLogP6.21
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.45
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-(4-butylcyclohexyl)-2-[4-(difluoromethoxy)phenyl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-butylcyclohexyl)-2-[4-(difluoromethoxy)phenyl]pyrimidine?
The IUPAC name of 5-(4-butylcyclohexyl)-2-[4-(difluoromethoxy)phenyl]pyrimidine (CID 3540134) is 5-(4-butylcyclohexyl)-2-[4-(difluoromethoxy)phenyl]pyrimidine.
What is the SMILES notation for 5-(4-butylcyclohexyl)-2-[4-(difluoromethoxy)phenyl]pyrimidine?
The canonical SMILES for 5-(4-butylcyclohexyl)-2-[4-(difluoromethoxy)phenyl]pyrimidine is CCCCC1CCC(c2cnc(-c3ccc(OC(F)F)cc3)nc2)CC1.
What is the InChIKey of 5-(4-butylcyclohexyl)-2-[4-(difluoromethoxy)phenyl]pyrimidine?
The InChIKey is GKULYTBGKCLFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N2O/c1-2-3-4-15-5-7-16(8-6-15)18-13-24-20(25-14-18)17-9-11-19(12-10-17)26-21(22)23/h9-16,21H,2-8H2,1H3.
What are the key properties of 5-(4-butylcyclohexyl)-2-[4-(difluoromethoxy)phenyl]pyrimidine?
5-(4-butylcyclohexyl)-2-[4-(difluoromethoxy)phenyl]pyrimidine has a molecular weight of 360.45 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butylcyclohexyl)-2-[4-(difluoromethoxy)phenyl]pyrimidine is sourced from PubChem (CID 3540134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).