2-tert-butyl-1,3,5-trimethylbenzene;4-tert-butyl-1,3,5-trimethylpyrazole;5-tert-butyl-2,4,6-trimethylpyrimidine

C34H56N4 — CID 162004847

IUPAC2-tert-butyl-1,3,5-trimethylbenzene;4-tert-butyl-1,3,5-trimethylpyrazole;5-tert-butyl-2,4,6-trimethylpyrimidine
SMILESCc1cc(C)c(C(C)(C)C)c(C)c1.Cc1nc(C)c(C(C)(C)C)c(C)n1.Cc1nn(C)c(C)c1C(C)(C)C
InChIInChI=1S/C13H20.C11H18N2.C10H18N2/c1-9-7-10(2)12(11(3)8-9)13(4,5)6;1-7-10(11(4,5)6)8(2)13-9(3)12-7;1-7-9(10(3,4)5)8(2)12(6)11-7/h7-8H,1-6H3;1-6H3;1-6H3
InChIKeyYSRSAIYXTBBUHJ-UHFFFAOYSA-N
MW520.85 g/mol
LogP8.94
Rot. Bonds

About 2-tert-butyl-1,3,5-trimethylbenzene;4-tert-butyl-1,3,5-trimethylpyrazole;5-tert-butyl-2,4,6-trimethylpyrimidine

2-tert-butyl-1,3,5-trimethylbenzene;4-tert-butyl-1,3,5-trimethylpyrazole;5-tert-butyl-2,4,6-trimethylpyrimidine (PubChem CID 162004847) has the molecular formula C34H56N4 and a molecular weight of 520.85 g/mol. Its IUPAC name is 2-tert-butyl-1,3,5-trimethylbenzene;4-tert-butyl-1,3,5-trimethylpyrazole;5-tert-butyl-2,4,6-trimethylpyrimidine.

Molecular Properties

Compound Name2-tert-butyl-1,3,5-trimethylbenzene;4-tert-butyl-1,3,5-trimethylpyrazole;5-tert-butyl-2,4,6-trimethylpyrimidine
PubChem CID162004847
Molecular FormulaC34H56N4
Molecular Weight520.85 g/mol
Exact Mass520.45
IUPAC Name2-tert-butyl-1,3,5-trimethylbenzene;4-tert-butyl-1,3,5-trimethylpyrazole;5-tert-butyl-2,4,6-trimethylpyrimidine
SMILESCc1cc(C)c(C(C)(C)C)c(C)c1.Cc1nc(C)c(C(C)(C)C)c(C)n1.Cc1nn(C)c(C)c1C(C)(C)C
InChIInChI=1S/C13H20.C11H18N2.C10H18N2/c1-9-7-10(2)12(11(3)8-9)13(4,5)6;1-7-10(11(4,5)6)8(2)13-9(3)12-7;1-7-9(10(3,4)5)8(2)12(6)11-7/h7-8H,1-6H3;1-6H3;1-6H3
InChIKeyYSRSAIYXTBBUHJ-UHFFFAOYSA-N
XLogP8.94
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.85
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-tert-butyl-1,3,5-trimethylbenzene;4-tert-butyl-1,3,5-trimethylpyrazole;5-tert-butyl-2,4,6-trimethylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3,5-trimethyl-N-[1-(2,4,6-trimethylphenyl)ethyl]pyrazol-4-amine
CID 43204496
1,2-ditert-butyl-3,5-dimethylbenzene
CID 159753674
2-tert-butyl-3,5-dimethylbenzenethiol
CID 69414331
4-tert-butyl-3-methoxy-1,5-dimethylpyrazole
CID 146379732
1,3,4,6-tetramethylindazole
CID 123441801
1-[bis(4-tert-butyl-3,5-dimethylpyrazol-1-yl)methyl]-4-tert-butyl-3,5-dimethylpyrazole
CID 139919701
2,3,5,7-tetramethylpyrazolo[4,3-d]pyrimidine
CID 166898162
4-bromo-2,6-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 54863746
5-tert-butyl-1,3-dimethyl-1,2,4-triazole
CID 59464025
2-(2-bromo-4,6-dimethylphenyl)propan-2-amine
CID 84801577
4-(2,2-dimethylpropyl)-1,3,5-trimethylpyrazole
CID 59743946
3-tert-butyl-4-fluoro-1,6-dimethylindazole
CID 167564544

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3,5-trimethylbenzene;4-tert-butyl-1,3,5-trimethylpyrazole;5-tert-butyl-2,4,6-trimethylpyrimidine?
The IUPAC name of 2-tert-butyl-1,3,5-trimethylbenzene;4-tert-butyl-1,3,5-trimethylpyrazole;5-tert-butyl-2,4,6-trimethylpyrimidine (CID 162004847) is 2-tert-butyl-1,3,5-trimethylbenzene;4-tert-butyl-1,3,5-trimethylpyrazole;5-tert-butyl-2,4,6-trimethylpyrimidine.
What is the SMILES notation for 2-tert-butyl-1,3,5-trimethylbenzene;4-tert-butyl-1,3,5-trimethylpyrazole;5-tert-butyl-2,4,6-trimethylpyrimidine?
The canonical SMILES for 2-tert-butyl-1,3,5-trimethylbenzene;4-tert-butyl-1,3,5-trimethylpyrazole;5-tert-butyl-2,4,6-trimethylpyrimidine is Cc1cc(C)c(C(C)(C)C)c(C)c1.Cc1nc(C)c(C(C)(C)C)c(C)n1.Cc1nn(C)c(C)c1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-1,3,5-trimethylbenzene;4-tert-butyl-1,3,5-trimethylpyrazole;5-tert-butyl-2,4,6-trimethylpyrimidine?
The InChIKey is YSRSAIYXTBBUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20.C11H18N2.C10H18N2/c1-9-7-10(2)12(11(3)8-9)13(4,5)6;1-7-10(11(4,5)6)8(2)13-9(3)12-7;1-7-9(10(3,4)5)8(2)12(6)11-7/h7-8H,1-6H3;1-6H3;1-6H3.
What are the key properties of 2-tert-butyl-1,3,5-trimethylbenzene;4-tert-butyl-1,3,5-trimethylpyrazole;5-tert-butyl-2,4,6-trimethylpyrimidine?
2-tert-butyl-1,3,5-trimethylbenzene;4-tert-butyl-1,3,5-trimethylpyrazole;5-tert-butyl-2,4,6-trimethylpyrimidine has a molecular weight of 520.85 g/mol, XLogP of 8.94, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3,5-trimethylbenzene;4-tert-butyl-1,3,5-trimethylpyrazole;5-tert-butyl-2,4,6-trimethylpyrimidine is sourced from PubChem (CID 162004847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).