5-[2,6-dichloro-4-(3,5-ditert-butylphenyl)phenyl]pyrimidine

C24H26Cl2N2 — CID 171757261

IUPAC5-[2,6-dichloro-4-(3,5-ditert-butylphenyl)phenyl]pyrimidine
SMILESCC(C)(C)c1cc(-c2cc(Cl)c(-c3cncnc3)c(Cl)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C24H26Cl2N2/c1-23(2,3)18-7-15(8-19(11-18)24(4,5)6)16-9-20(25)22(21(26)10-16)17-12-27-14-28-13-17/h7-14H,1-6H3
InChIKeyJFQCFTMVHQXBDS-UHFFFAOYSA-N
MW413.39 g/mol
LogP7.71
Rot. Bonds2

About 5-[2,6-dichloro-4-(3,5-ditert-butylphenyl)phenyl]pyrimidine

5-[2,6-dichloro-4-(3,5-ditert-butylphenyl)phenyl]pyrimidine (PubChem CID 171757261) has the molecular formula C24H26Cl2N2 and a molecular weight of 413.39 g/mol. Its IUPAC name is 5-[2,6-dichloro-4-(3,5-ditert-butylphenyl)phenyl]pyrimidine.

Molecular Properties

Compound Name5-[2,6-dichloro-4-(3,5-ditert-butylphenyl)phenyl]pyrimidine
PubChem CID171757261
Molecular FormulaC24H26Cl2N2
Molecular Weight413.39 g/mol
Exact Mass412.15
IUPAC Name5-[2,6-dichloro-4-(3,5-ditert-butylphenyl)phenyl]pyrimidine
SMILESCC(C)(C)c1cc(-c2cc(Cl)c(-c3cncnc3)c(Cl)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C24H26Cl2N2/c1-23(2,3)18-7-15(8-19(11-18)24(4,5)6)16-9-20(25)22(21(26)10-16)17-12-27-14-28-13-17/h7-14H,1-6H3
InChIKeyJFQCFTMVHQXBDS-UHFFFAOYSA-N
XLogP7.71
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.39
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-dichloro-4-(3,5-ditert-butylphenyl)phenyl]pyrimidine?
The IUPAC name of 5-[2,6-dichloro-4-(3,5-ditert-butylphenyl)phenyl]pyrimidine (CID 171757261) is 5-[2,6-dichloro-4-(3,5-ditert-butylphenyl)phenyl]pyrimidine.
What is the SMILES notation for 5-[2,6-dichloro-4-(3,5-ditert-butylphenyl)phenyl]pyrimidine?
The canonical SMILES for 5-[2,6-dichloro-4-(3,5-ditert-butylphenyl)phenyl]pyrimidine is CC(C)(C)c1cc(-c2cc(Cl)c(-c3cncnc3)c(Cl)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 5-[2,6-dichloro-4-(3,5-ditert-butylphenyl)phenyl]pyrimidine?
The InChIKey is JFQCFTMVHQXBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N2/c1-23(2,3)18-7-15(8-19(11-18)24(4,5)6)16-9-20(25)22(21(26)10-16)17-12-27-14-28-13-17/h7-14H,1-6H3.
What are the key properties of 5-[2,6-dichloro-4-(3,5-ditert-butylphenyl)phenyl]pyrimidine?
5-[2,6-dichloro-4-(3,5-ditert-butylphenyl)phenyl]pyrimidine has a molecular weight of 413.39 g/mol, XLogP of 7.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-dichloro-4-(3,5-ditert-butylphenyl)phenyl]pyrimidine is sourced from PubChem (CID 171757261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).