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

C68H103N9 — CID 159854761

IUPAC1-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
SMILESCc1cc(C(C)(C)C)ccn1.Cc1cc(C(C)(C)C)cnn1.Cc1cc(C(C)(C)C)ncn1.Cc1cccc(C(C)(C)C)c1.Cc1ccnc(C(C)(C)C)c1.Cc1cncc(C(C)(C)C)c1.Cc1cnnc(C(C)(C)C)c1
InChIInChI=1S/C11H16.3C10H15N.3C9H14N2/c1-9-6-5-7-10(8-9)11(2,3)4;1-8-5-9(7-11-6-8)10(2,3)4;1-8-7-9(5-6-11-8)10(2,3)4;1-8-5-6-11-9(7-8)10(2,3)4;1-7-5-8(9(2,3)4)11-6-10-7;1-7-5-8(6-10-11-7)9(2,3)4;1-7-5-8(9(2,3)4)11-10-6-7/h5-8H,1-4H3;3*5-7H,1-4H3;3*5-6H,1-4H3
InChIKeyNQJPAPXNIWTMMZ-UHFFFAOYSA-N
MW1046.63 g/mol
LogP17.60
Rot. Bonds

About 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

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 (PubChem CID 159854761) has the molecular formula C68H103N9 and a molecular weight of 1046.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID159854761
Molecular FormulaC68H103N9
Molecular Weight1046.63 g/mol
Exact Mass1045.83
IUPAC Name1-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
SMILESCc1cc(C(C)(C)C)ccn1.Cc1cc(C(C)(C)C)cnn1.Cc1cc(C(C)(C)C)ncn1.Cc1cccc(C(C)(C)C)c1.Cc1ccnc(C(C)(C)C)c1.Cc1cncc(C(C)(C)C)c1.Cc1cnnc(C(C)(C)C)c1
InChIInChI=1S/C11H16.3C10H15N.3C9H14N2/c1-9-6-5-7-10(8-9)11(2,3)4;1-8-5-9(7-11-6-8)10(2,3)4;1-8-7-9(5-6-11-8)10(2,3)4;1-8-5-6-11-9(7-8)10(2,3)4;1-7-5-8(9(2,3)4)11-6-10-7;1-7-5-8(6-10-11-7)9(2,3)4;1-7-5-8(9(2,3)4)11-10-6-7/h5-8H,1-4H3;3*5-7H,1-4H3;3*5-6H,1-4H3
InChIKeyNQJPAPXNIWTMMZ-UHFFFAOYSA-N
XLogP17.60
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.63
LogP ≤ 517.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

4,6-ditert-butyl-3-methylpyridazine;bis(3,5-ditert-butylpyridazine);2,4-ditert-butylpyrimidine;4,6-ditert-butylpyrimidine
CID 164990705
2-tert-butyl-4-methylpyridine;2-tert-butyl-6-(trifluoromethyl)pyridine
CID 153396888
bis(2,4-dimethylpyridine);bis(2,5-dimethylpyridine);3,5-dimethylpyridine;bis(2,5-dimethylpyrimidine);ethane;1,3-xylene;1,4-xylene
CID 163474708
(3-methylphenyl)-dipyridin-2-ylmethanol
CID 102429011
2-[2-(3-methylphenyl)propan-2-yl]pyridine
CID 130252856
2,4-dimethylpyridine;3-ethyl-5-methylpyridine
CID 144600584
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
carbanide;2,2-dimethylbutane;3-(2-methylbutan-2-yl)pyridine;4-(2-methylbutan-2-yl)pyridine;1-methyl-3-(2-methylbutan-2-yl)benzene;1-methyl-4-(2-methylbutan-2-yl)benzene;tetrakis(yttrium)
CID 157209110
2,4-dimethylpyridine;2,5-dimethylpyridine;2,6-dimethylpyridine;2,4-dimethylpyrimidine;bis(2,5-dimethylpyrimidine);4,6-dimethylpyrimidine
CID 158053657
2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-methylpyridine
CID 23123821
(2R)-1,1,1-trifluoro-2-(4-methyl-2-pyridinyl)propan-2-ol
CID 97290499
4-(2-chloropropan-2-yl)-6-methylpyrimidine
CID 135170628

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(C)(C)C)ccn1.Cc1cc(C(C)(C)C)cnn1.Cc1cc(C(C)(C)C)ncn1.Cc1cccc(C(C)(C)C)c1.Cc1ccnc(C(C)(C)C)c1.Cc1cncc(C(C)(C)C)c1.Cc1cnnc(C(C)(C)C)c1.
What is the InChIKey of 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?
The InChIKey is NQJPAPXNIWTMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.3C10H15N.3C9H14N2/c1-9-6-5-7-10(8-9)11(2,3)4;1-8-5-9(7-11-6-8)10(2,3)4;1-8-7-9(5-6-11-8)10(2,3)4;1-8-5-6-11-9(7-8)10(2,3)4;1-7-5-8(9(2,3)4)11-6-10-7;1-7-5-8(6-10-11-7)9(2,3)4;1-7-5-8(9(2,3)4)11-10-6-7/h5-8H,1-4H3;3*5-7H,1-4H3;3*5-6H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 1046.63 g/mol, XLogP of 17.60, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159854761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).