2-tert-butyl-5-[5-(4-tert-butylphenyl)-2,5-dimethylhexan-2-yl]pyrimidine

C26H40N2 — CID 166901107

IUPAC2-tert-butyl-5-[5-(4-tert-butylphenyl)-2,5-dimethylhexan-2-yl]pyrimidine
SMILESCC(C)(C)c1ccc(C(C)(C)CCC(C)(C)c2cnc(C(C)(C)C)nc2)cc1
InChIInChI=1S/C26H40N2/c1-23(2,3)19-11-13-20(14-12-19)25(7,8)15-16-26(9,10)21-17-27-22(28-18-21)24(4,5)6/h11-14,17-18H,15-16H2,1-10H3
InChIKeyPLLIVNPESFMEGM-UHFFFAOYSA-N
MW380.62 g/mol
LogP7.11
Rot. Bonds5

About 2-tert-butyl-5-[5-(4-tert-butylphenyl)-2,5-dimethylhexan-2-yl]pyrimidine

2-tert-butyl-5-[5-(4-tert-butylphenyl)-2,5-dimethylhexan-2-yl]pyrimidine (PubChem CID 166901107) has the molecular formula C26H40N2 and a molecular weight of 380.62 g/mol. Its IUPAC name is 2-tert-butyl-5-[5-(4-tert-butylphenyl)-2,5-dimethylhexan-2-yl]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-5-[5-(4-tert-butylphenyl)-2,5-dimethylhexan-2-yl]pyrimidine
PubChem CID166901107
Molecular FormulaC26H40N2
Molecular Weight380.62 g/mol
Exact Mass380.32
IUPAC Name2-tert-butyl-5-[5-(4-tert-butylphenyl)-2,5-dimethylhexan-2-yl]pyrimidine
SMILESCC(C)(C)c1ccc(C(C)(C)CCC(C)(C)c2cnc(C(C)(C)C)nc2)cc1
InChIInChI=1S/C26H40N2/c1-23(2,3)19-11-13-20(14-12-19)25(7,8)15-16-26(9,10)21-17-27-22(28-18-21)24(4,5)6/h11-14,17-18H,15-16H2,1-10H3
InChIKeyPLLIVNPESFMEGM-UHFFFAOYSA-N
XLogP7.11
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.62
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[5-(4-tert-butylphenyl)-2,5-dimethylhexan-2-yl]pyrimidine?
The IUPAC name of 2-tert-butyl-5-[5-(4-tert-butylphenyl)-2,5-dimethylhexan-2-yl]pyrimidine (CID 166901107) is 2-tert-butyl-5-[5-(4-tert-butylphenyl)-2,5-dimethylhexan-2-yl]pyrimidine.
What is the SMILES notation for 2-tert-butyl-5-[5-(4-tert-butylphenyl)-2,5-dimethylhexan-2-yl]pyrimidine?
The canonical SMILES for 2-tert-butyl-5-[5-(4-tert-butylphenyl)-2,5-dimethylhexan-2-yl]pyrimidine is CC(C)(C)c1ccc(C(C)(C)CCC(C)(C)c2cnc(C(C)(C)C)nc2)cc1.
What is the InChIKey of 2-tert-butyl-5-[5-(4-tert-butylphenyl)-2,5-dimethylhexan-2-yl]pyrimidine?
The InChIKey is PLLIVNPESFMEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2/c1-23(2,3)19-11-13-20(14-12-19)25(7,8)15-16-26(9,10)21-17-27-22(28-18-21)24(4,5)6/h11-14,17-18H,15-16H2,1-10H3.
What are the key properties of 2-tert-butyl-5-[5-(4-tert-butylphenyl)-2,5-dimethylhexan-2-yl]pyrimidine?
2-tert-butyl-5-[5-(4-tert-butylphenyl)-2,5-dimethylhexan-2-yl]pyrimidine has a molecular weight of 380.62 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[5-(4-tert-butylphenyl)-2,5-dimethylhexan-2-yl]pyrimidine is sourced from PubChem (CID 166901107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).