2-(3,4-difluorophenyl)-5-[4-(4-nonylcyclohexyl)phenyl]pyrimidine

C31H38F2N2 — CID 18650816

IUPAC2-(3,4-difluorophenyl)-5-[4-(4-nonylcyclohexyl)phenyl]pyrimidine
SMILESCCCCCCCCCC1CCC(c2ccc(-c3cnc(-c4ccc(F)c(F)c4)nc3)cc2)CC1
InChIInChI=1S/C31H38F2N2/c1-2-3-4-5-6-7-8-9-23-10-12-24(13-11-23)25-14-16-26(17-15-25)28-21-34-31(35-22-28)27-18-19-29(32)30(33)20-27/h14-24H,2-13H2,1H3
InChIKeyRDYJRNUPUIQKRV-UHFFFAOYSA-N
MW476.66 g/mol
LogP9.50
Rot. Bonds11

About 2-(3,4-difluorophenyl)-5-[4-(4-nonylcyclohexyl)phenyl]pyrimidine

2-(3,4-difluorophenyl)-5-[4-(4-nonylcyclohexyl)phenyl]pyrimidine (PubChem CID 18650816) has the molecular formula C31H38F2N2 and a molecular weight of 476.66 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-5-[4-(4-nonylcyclohexyl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-5-[4-(4-nonylcyclohexyl)phenyl]pyrimidine
PubChem CID18650816
Molecular FormulaC31H38F2N2
Molecular Weight476.66 g/mol
Exact Mass476.30
IUPAC Name2-(3,4-difluorophenyl)-5-[4-(4-nonylcyclohexyl)phenyl]pyrimidine
SMILESCCCCCCCCCC1CCC(c2ccc(-c3cnc(-c4ccc(F)c(F)c4)nc3)cc2)CC1
InChIInChI=1S/C31H38F2N2/c1-2-3-4-5-6-7-8-9-23-10-12-24(13-11-23)25-14-16-26(17-15-25)28-21-34-31(35-22-28)27-18-19-29(32)30(33)20-27/h14-24H,2-13H2,1H3
InChIKeyRDYJRNUPUIQKRV-UHFFFAOYSA-N
XLogP9.50
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 59.50
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

2-(4-fluorophenyl)-5-[4-(4-octylcyclohexyl)phenyl]pyrimidine
CID 18650826
2,3-difluoro-5-[4-(4-hexylcyclohexyl)phenyl]pyridine
CID 67688057
5-(4-butylcyclohexyl)-2-[4-(3,4-difluorophenyl)-3-fluorophenyl]pyrimidine
CID 20708946
2-(3-fluoro-4-pentylphenyl)-5-(4-hexylcyclohexyl)pyrimidine
CID 21270888
5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine
CID 15114350
5-(4-butylcyclohexyl)-2-(3-fluoro-4-hexylphenyl)pyrimidine
CID 21270920
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
1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 22089477
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
1,2-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 10882919

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-5-[4-(4-nonylcyclohexyl)phenyl]pyrimidine?
The IUPAC name of 2-(3,4-difluorophenyl)-5-[4-(4-nonylcyclohexyl)phenyl]pyrimidine (CID 18650816) is 2-(3,4-difluorophenyl)-5-[4-(4-nonylcyclohexyl)phenyl]pyrimidine.
What is the SMILES notation for 2-(3,4-difluorophenyl)-5-[4-(4-nonylcyclohexyl)phenyl]pyrimidine?
The canonical SMILES for 2-(3,4-difluorophenyl)-5-[4-(4-nonylcyclohexyl)phenyl]pyrimidine is CCCCCCCCCC1CCC(c2ccc(-c3cnc(-c4ccc(F)c(F)c4)nc3)cc2)CC1.
What is the InChIKey of 2-(3,4-difluorophenyl)-5-[4-(4-nonylcyclohexyl)phenyl]pyrimidine?
The InChIKey is RDYJRNUPUIQKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2N2/c1-2-3-4-5-6-7-8-9-23-10-12-24(13-11-23)25-14-16-26(17-15-25)28-21-34-31(35-22-28)27-18-19-29(32)30(33)20-27/h14-24H,2-13H2,1H3.
What are the key properties of 2-(3,4-difluorophenyl)-5-[4-(4-nonylcyclohexyl)phenyl]pyrimidine?
2-(3,4-difluorophenyl)-5-[4-(4-nonylcyclohexyl)phenyl]pyrimidine has a molecular weight of 476.66 g/mol, XLogP of 9.50, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-5-[4-(4-nonylcyclohexyl)phenyl]pyrimidine is sourced from PubChem (CID 18650816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).