4,6-ditert-butyl-3-methylpyridazine;bis(3,5-ditert-butylpyridazine);2,4-ditert-butylpyrimidine;4,6-ditert-butylpyrimidine

C61H102N10 — CID 164990705

IUPAC4,6-ditert-butyl-3-methylpyridazine;bis(3,5-ditert-butylpyridazine);2,4-ditert-butylpyrimidine;4,6-ditert-butylpyrimidine
SMILESCC(C)(C)c1cc(C(C)(C)C)ncn1.CC(C)(C)c1ccnc(C(C)(C)C)n1.CC(C)(C)c1cnnc(C(C)(C)C)c1.CC(C)(C)c1cnnc(C(C)(C)C)c1.Cc1nnc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C13H22N2.4C12H20N2/c1-9-10(12(2,3)4)8-11(15-14-9)13(5,6)7;1-11(2,3)9-7-10(12(4,5)6)14-8-13-9;2*1-11(2,3)9-7-10(12(4,5)6)14-13-8-9;1-11(2,3)9-7-8-13-10(14-9)12(4,5)6/h8H,1-7H3;4*7-8H,1-6H3
InChIKeyGUVFJUHLHLKFQO-UHFFFAOYSA-N
MW975.56 g/mol
LogP15.67
Rot. Bonds

About 4,6-ditert-butyl-3-methylpyridazine;bis(3,5-ditert-butylpyridazine);2,4-ditert-butylpyrimidine;4,6-ditert-butylpyrimidine

4,6-ditert-butyl-3-methylpyridazine;bis(3,5-ditert-butylpyridazine);2,4-ditert-butylpyrimidine;4,6-ditert-butylpyrimidine (PubChem CID 164990705) has the molecular formula C61H102N10 and a molecular weight of 975.56 g/mol. Its IUPAC name is 4,6-ditert-butyl-3-methylpyridazine;bis(3,5-ditert-butylpyridazine);2,4-ditert-butylpyrimidine;4,6-ditert-butylpyrimidine.

Molecular Properties

Compound Name4,6-ditert-butyl-3-methylpyridazine;bis(3,5-ditert-butylpyridazine);2,4-ditert-butylpyrimidine;4,6-ditert-butylpyrimidine
PubChem CID164990705
Molecular FormulaC61H102N10
Molecular Weight975.56 g/mol
Exact Mass974.83
IUPAC Name4,6-ditert-butyl-3-methylpyridazine;bis(3,5-ditert-butylpyridazine);2,4-ditert-butylpyrimidine;4,6-ditert-butylpyrimidine
SMILESCC(C)(C)c1cc(C(C)(C)C)ncn1.CC(C)(C)c1ccnc(C(C)(C)C)n1.CC(C)(C)c1cnnc(C(C)(C)C)c1.CC(C)(C)c1cnnc(C(C)(C)C)c1.Cc1nnc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C13H22N2.4C12H20N2/c1-9-10(12(2,3)4)8-11(15-14-9)13(5,6)7;1-11(2,3)9-7-10(12(4,5)6)14-8-13-9;2*1-11(2,3)9-7-10(12(4,5)6)14-13-8-9;1-11(2,3)9-7-8-13-10(14-9)12(4,5)6/h8H,1-7H3;4*7-8H,1-6H3
InChIKeyGUVFJUHLHLKFQO-UHFFFAOYSA-N
XLogP15.67
TPSA128.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.56
LogP ≤ 515.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4,6-ditert-butyl-3-methylpyridazine;bis(3,5-ditert-butylpyridazine);2,4-ditert-butylpyrimidine;4,6-ditert-butylpyrimidine with MolForge

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Launch Full Analysis

Related Compounds

2-tert-butyl-5-propan-2-ylpyrazine;3-tert-butyl-6-propan-2-ylpyridazine;2-tert-butyl-5-propan-2-ylpyridine;2-tert-butyl-5-propan-2-ylpyrimidine;3-tert-butyl-6-propan-2-yl-1,2,4-triazine;3,5-ditert-butylpyridazine;2,4-ditert-butylpyridine;2,4-ditert-butylpyrimidine;4,6-ditert-butylpyrimidine;2,4-ditert-butyl-1,3,5-triazine;3,5-ditert-butyl-1,2,4-triazine;2,6-dimethylpyridine
CID 162151116
2,6-bis(2,2-dimethylpropyl)pyrazine;bis(2,5-bis(2,2-dimethylpropyl)pyridine);2,4-bis(2,2-dimethylpropyl)pyrimidine;2-tert-butyl-6-(3,3-dimethylbutyl)pyrazine;3-tert-butyl-5-(3,3-dimethylbutyl)pyridazine;5-tert-butyl-3-(3,3-dimethylbutyl)pyridazine;2-tert-butyl-4-(3,3-dimethylbutyl)pyrimidine;4-tert-butyl-2-(3,3-dimethylbutyl)pyrimidine;4-tert-butyl-6-(3,3-dimethylbutyl)pyrimidine
CID 157096341
2,5-ditert-butylpyrazine;2,5-ditert-butylpyridine;2,6-ditert-butylpyridine;2,4-ditert-butylpyrimidine;2,5-ditert-butylpyrimidine;2,4-ditert-butyl-1,3,5-triazine
CID 167625438
2-tert-butyl-6-propan-2-ylpyrazine;3-tert-butyl-5-propan-2-ylpyridazine;5-tert-butyl-3-propan-2-ylpyridazine;2-tert-butyl-4-propan-2-ylpyridine;2-tert-butyl-6-propan-2-ylpyridine;3-tert-butyl-5-propan-2-ylpyridine;4-tert-butyl-2-propan-2-ylpyridine;2-tert-butyl-4-propan-2-ylpyrimidine;4-tert-butyl-2-propan-2-ylpyrimidine;4-tert-butyl-6-propan-2-ylpyrimidine;2-tert-butyl-4-propan-2-yl-1,3,5-triazine
CID 158122570
1-tert-butyl-3-methylbenzene;3-tert-butyl-5-methylpyridazine;5-tert-butyl-3-methylpyridazine;2-tert-butyl-4-methylpyridine;3-tert-butyl-5-methylpyridine;4-tert-butyl-2-methylpyridine;4-tert-butyl-6-methylpyrimidine
CID 159854761
4-tert-butyl-3,6-dimethylpyridazine
CID 18344886
4-tert-butyl-6-(4-methanidyl-2-methyl-3-pyridinyl)pyrimidine;iridium
CID 158933592
4-tert-butyl-3,6-dimethylpyridazine;ethane
CID 165399506
methyl 2-(4-tert-butylpyrimidin-2-yl)-2-methylpropanoate
CID 116901342
bis(2-tert-butyl-4-ethenylpyrimidine);bis(4-tert-butyl-2-ethenylpyrimidine);bis(4-tert-butyl-6-ethenylpyrimidine);bis(2-tert-butyl-4-ethynylpyrimidine);bis(4-tert-butyl-2-ethynylpyrimidine);bis(4-tert-butyl-6-ethynylpyrimidine);5-tert-butyl-2-methylpyrimidine
CID 161389409
4-tert-butyl-6-pyrimidin-2-ylpyrimidine
CID 162488354
2,7-ditert-butyl-1,5-naphthyridine
CID 171466000

Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butyl-3-methylpyridazine;bis(3,5-ditert-butylpyridazine);2,4-ditert-butylpyrimidine;4,6-ditert-butylpyrimidine?
The IUPAC name of 4,6-ditert-butyl-3-methylpyridazine;bis(3,5-ditert-butylpyridazine);2,4-ditert-butylpyrimidine;4,6-ditert-butylpyrimidine (CID 164990705) is 4,6-ditert-butyl-3-methylpyridazine;bis(3,5-ditert-butylpyridazine);2,4-ditert-butylpyrimidine;4,6-ditert-butylpyrimidine.
What is the SMILES notation for 4,6-ditert-butyl-3-methylpyridazine;bis(3,5-ditert-butylpyridazine);2,4-ditert-butylpyrimidine;4,6-ditert-butylpyrimidine?
The canonical SMILES for 4,6-ditert-butyl-3-methylpyridazine;bis(3,5-ditert-butylpyridazine);2,4-ditert-butylpyrimidine;4,6-ditert-butylpyrimidine is CC(C)(C)c1cc(C(C)(C)C)ncn1.CC(C)(C)c1ccnc(C(C)(C)C)n1.CC(C)(C)c1cnnc(C(C)(C)C)c1.CC(C)(C)c1cnnc(C(C)(C)C)c1.Cc1nnc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 4,6-ditert-butyl-3-methylpyridazine;bis(3,5-ditert-butylpyridazine);2,4-ditert-butylpyrimidine;4,6-ditert-butylpyrimidine?
The InChIKey is GUVFJUHLHLKFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2.4C12H20N2/c1-9-10(12(2,3)4)8-11(15-14-9)13(5,6)7;1-11(2,3)9-7-10(12(4,5)6)14-8-13-9;2*1-11(2,3)9-7-10(12(4,5)6)14-13-8-9;1-11(2,3)9-7-8-13-10(14-9)12(4,5)6/h8H,1-7H3;4*7-8H,1-6H3.
What are the key properties of 4,6-ditert-butyl-3-methylpyridazine;bis(3,5-ditert-butylpyridazine);2,4-ditert-butylpyrimidine;4,6-ditert-butylpyrimidine?
4,6-ditert-butyl-3-methylpyridazine;bis(3,5-ditert-butylpyridazine);2,4-ditert-butylpyrimidine;4,6-ditert-butylpyrimidine has a molecular weight of 975.56 g/mol, XLogP of 15.67, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butyl-3-methylpyridazine;bis(3,5-ditert-butylpyridazine);2,4-ditert-butylpyrimidine;4,6-ditert-butylpyrimidine is sourced from PubChem (CID 164990705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).