5-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]pyrimidine;ethane

C28H40N2 — CID 160558757

IUPAC5-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]pyrimidine;ethane
SMILESCC.CC.CC(C)(C)c1ccc(-c2ccc(-c3ncc(C(C)(C)C)cn3)cc2)cc1
InChIInChI=1S/C24H28N2.2C2H6/c1-23(2,3)20-13-11-18(12-14-20)17-7-9-19(10-8-17)22-25-15-21(16-26-22)24(4,5)6;2*1-2/h7-16H,1-6H3;2*1-2H3
InChIKeyQZAMHVJMODBPKX-UHFFFAOYSA-N
MW404.64 g/mol
LogP8.46
Rot. Bonds2

About 5-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]pyrimidine;ethane

5-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]pyrimidine;ethane (PubChem CID 160558757) has the molecular formula C28H40N2 and a molecular weight of 404.64 g/mol. Its IUPAC name is 5-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]pyrimidine;ethane.

Molecular Properties

Compound Name5-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]pyrimidine;ethane
PubChem CID160558757
Molecular FormulaC28H40N2
Molecular Weight404.64 g/mol
Exact Mass404.32
IUPAC Name5-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]pyrimidine;ethane
SMILESCC.CC.CC(C)(C)c1ccc(-c2ccc(-c3ncc(C(C)(C)C)cn3)cc2)cc1
InChIInChI=1S/C24H28N2.2C2H6/c1-23(2,3)20-13-11-18(12-14-20)17-7-9-19(10-8-17)22-25-15-21(16-26-22)24(4,5)6;2*1-2/h7-16H,1-6H3;2*1-2H3
InChIKeyQZAMHVJMODBPKX-UHFFFAOYSA-N
XLogP8.46
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-tert-butylphenyl)-5-chloropyrimidine
CID 90450772
5-(4-tert-butylphenyl)-2-(4-fluorophenyl)pyrimidine
CID 101484197
[2-(4-tert-butylphenyl)pyrimidin-5-yl]methanamine
CID 82293093
2-(4-tert-butylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 134252303
5-(4-tert-butylphenyl)-2-[3-(trifluoromethyl)phenyl]pyrimidine
CID 101484200
[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl] propanoate
CID 158928935
2-[4-(4-bromophenyl)phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine
CID 67335182
4-[3-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]phenyl]-N,N-bis(4-tert-butylphenyl)aniline
CID 155784369
2,4-bis(4-tert-butylphenyl)-6-[4-[4-(5-phenyl-2-pyridinyl)phenyl]phenyl]-1,3,5-triazine
CID 67334150
1,4-ditert-butylbenzene;bis(2,2-dimethylpropane);ethane
CID 162101087
1-tert-butyl-4-phenylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butylpyridine;2,2-dimethylpropane;methane
CID 159449755
3,5-bis[4-(4-tert-butylphenyl)phenyl]-1,2,4-oxadiazole
CID 23379869

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]pyrimidine;ethane?
The IUPAC name of 5-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]pyrimidine;ethane (CID 160558757) is 5-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]pyrimidine;ethane.
What is the SMILES notation for 5-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]pyrimidine;ethane?
The canonical SMILES for 5-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]pyrimidine;ethane is CC.CC.CC(C)(C)c1ccc(-c2ccc(-c3ncc(C(C)(C)C)cn3)cc2)cc1.
What is the InChIKey of 5-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]pyrimidine;ethane?
The InChIKey is QZAMHVJMODBPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2.2C2H6/c1-23(2,3)20-13-11-18(12-14-20)17-7-9-19(10-8-17)22-25-15-21(16-26-22)24(4,5)6;2*1-2/h7-16H,1-6H3;2*1-2H3.
What are the key properties of 5-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]pyrimidine;ethane?
5-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]pyrimidine;ethane has a molecular weight of 404.64 g/mol, XLogP of 8.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]pyrimidine;ethane is sourced from PubChem (CID 160558757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).