2-(4-bromo-3-fluorophenyl)-5-[4-(4-propylcyclohexyl)phenyl]pyrimidine

C25H26BrFN2 — CID 18650820

IUPAC2-(4-bromo-3-fluorophenyl)-5-[4-(4-propylcyclohexyl)phenyl]pyrimidine
SMILESCCCC1CCC(c2ccc(-c3cnc(-c4ccc(Br)c(F)c4)nc3)cc2)CC1
InChIInChI=1S/C25H26BrFN2/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)22-15-28-25(29-16-22)21-12-13-23(26)24(27)14-21/h8-18H,2-7H2,1H3
InChIKeyLHETYDANBUKPEM-UHFFFAOYSA-N
MW453.40 g/mol
LogP7.79
Rot. Bonds5

About 2-(4-bromo-3-fluorophenyl)-5-[4-(4-propylcyclohexyl)phenyl]pyrimidine

2-(4-bromo-3-fluorophenyl)-5-[4-(4-propylcyclohexyl)phenyl]pyrimidine (PubChem CID 18650820) has the molecular formula C25H26BrFN2 and a molecular weight of 453.40 g/mol. Its IUPAC name is 2-(4-bromo-3-fluorophenyl)-5-[4-(4-propylcyclohexyl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-(4-bromo-3-fluorophenyl)-5-[4-(4-propylcyclohexyl)phenyl]pyrimidine
PubChem CID18650820
Molecular FormulaC25H26BrFN2
Molecular Weight453.40 g/mol
Exact Mass452.13
IUPAC Name2-(4-bromo-3-fluorophenyl)-5-[4-(4-propylcyclohexyl)phenyl]pyrimidine
SMILESCCCC1CCC(c2ccc(-c3cnc(-c4ccc(Br)c(F)c4)nc3)cc2)CC1
InChIInChI=1S/C25H26BrFN2/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)22-15-28-25(29-16-22)21-12-13-23(26)24(27)14-21/h8-18H,2-7H2,1H3
InChIKeyLHETYDANBUKPEM-UHFFFAOYSA-N
XLogP7.79
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.40
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-fluorophenyl)-5-[4-(4-propylcyclohexyl)phenyl]pyrimidine?
The IUPAC name of 2-(4-bromo-3-fluorophenyl)-5-[4-(4-propylcyclohexyl)phenyl]pyrimidine (CID 18650820) is 2-(4-bromo-3-fluorophenyl)-5-[4-(4-propylcyclohexyl)phenyl]pyrimidine.
What is the SMILES notation for 2-(4-bromo-3-fluorophenyl)-5-[4-(4-propylcyclohexyl)phenyl]pyrimidine?
The canonical SMILES for 2-(4-bromo-3-fluorophenyl)-5-[4-(4-propylcyclohexyl)phenyl]pyrimidine is CCCC1CCC(c2ccc(-c3cnc(-c4ccc(Br)c(F)c4)nc3)cc2)CC1.
What is the InChIKey of 2-(4-bromo-3-fluorophenyl)-5-[4-(4-propylcyclohexyl)phenyl]pyrimidine?
The InChIKey is LHETYDANBUKPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrFN2/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)22-15-28-25(29-16-22)21-12-13-23(26)24(27)14-21/h8-18H,2-7H2,1H3.
What are the key properties of 2-(4-bromo-3-fluorophenyl)-5-[4-(4-propylcyclohexyl)phenyl]pyrimidine?
2-(4-bromo-3-fluorophenyl)-5-[4-(4-propylcyclohexyl)phenyl]pyrimidine has a molecular weight of 453.40 g/mol, XLogP of 7.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-fluorophenyl)-5-[4-(4-propylcyclohexyl)phenyl]pyrimidine is sourced from PubChem (CID 18650820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).