ethane;2-methylfuran;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene

C82H137N15O — CID 161428121

IUPACethane;2-methylfuran;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccco1.Cc1ccncc1.Cc1ccncn1.Cc1ccnnc1.Cc1cnccn1.Cc1cncnc1.Cc1ncccn1
InChIInChI=1S/C7H8.3C6H7N.6C5H6N2.C5H6O.11C2H6/c1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-2-6-4-7-3-5;1-5-4-6-2-3-7-5;1-5-2-3-6-4-7-5;1-5-2-3-6-7-4-5;1-5-6-3-2-4-7-5;1-5-3-2-4-6-7-5;1-5-3-2-4-6-5;11*1-2/h2-6H,1H3;3*2-5H,1H3;6*2-4H,1H3;2-4H,1H3;11*1-2H3
InChIKeyVXQKNOFQBFCXFX-UHFFFAOYSA-N
MW1349.10 g/mol
LogP23.75
Rot. Bonds

About ethane;2-methylfuran;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene

ethane;2-methylfuran;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene (PubChem CID 161428121) has the molecular formula C82H137N15O and a molecular weight of 1349.10 g/mol. Its IUPAC name is ethane;2-methylfuran;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene.

Molecular Properties

Compound Nameethane;2-methylfuran;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene
PubChem CID161428121
Molecular FormulaC82H137N15O
Molecular Weight1349.10 g/mol
Exact Mass1348.11
IUPAC Nameethane;2-methylfuran;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccco1.Cc1ccncc1.Cc1ccncn1.Cc1ccnnc1.Cc1cnccn1.Cc1cncnc1.Cc1ncccn1
InChIInChI=1S/C7H8.3C6H7N.6C5H6N2.C5H6O.11C2H6/c1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-2-6-4-7-3-5;1-5-4-6-2-3-7-5;1-5-2-3-6-4-7-5;1-5-2-3-6-7-4-5;1-5-6-3-2-4-7-5;1-5-3-2-4-6-7-5;1-5-3-2-4-6-5;11*1-2/h2-6H,1H3;3*2-5H,1H3;6*2-4H,1H3;2-4H,1H3;11*1-2H3
InChIKeyVXQKNOFQBFCXFX-UHFFFAOYSA-N
XLogP23.75
TPSA206.49 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001349.10
LogP ≤ 523.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze ethane;2-methylfuran;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene 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

N-(furan-2-ylmethyl)-1-[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 45360437
2-[4-(4,6-Dimethylpyrimidin-2-yl)phenyl]-3,6-dimethyl-5-(4-pyrimidin-2-ylphenyl)pyrazine;5-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyridazine
CID 143918022
2-Chloro-3-methylfuran;2-chloro-3-methylpyridine;1-chloro-2-methylpyrrole;3-methyl-4-(trifluoromethyl)pyridazine;3-methyl-4-(trifluoromethyl)pyridine;4-methyl-3-(trifluoromethyl)pyridine;bis(5-methyl-4-(trifluoromethyl)pyrimidine)
CID 157413947
(2S)-1-chloro-3-methylbutan-2-ol;1,1-difluoro-2-propan-2-ylcyclopropane;(3S)-2-methylpentan-3-ol;propan-2-ylcyclopropane;2-propan-2-ylfuran;2-propan-2-yloxetane;2-propan-2-yloxolane;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3,5-triazine
CID 157920081
2,5-Dimethylfuran;2,3-dimethylpyrazine;2,5-dimethylpyrazine;2,6-dimethylpyrazine;3,4-dimethylpyridazine;3,5-dimethylpyridazine;3,6-dimethylpyridazine;4,5-dimethylpyridazine;2,4-dimethylpyrimidine;2,5-dimethylpyrimidine;4,5-dimethylpyrimidine;4,6-dimethylpyrimidine;2,5-dimethylthiophene;2,4-dimethyl-1,3,5-triazine;2,5-dimethyl-1-(trifluoromethyl)pyrrole;2,3,4,5,6-pentamethylpyridine;2,3,5,6-tetramethylpyrazine;3,4,5,6-tetramethylpyridazine;2,3,4,5-tetramethylpyridine;2,4,5,6-tetramethylpyrimidine;2,3,5-trimethylpyrazine;3,4,5-trimethylpyridazine;3,4,6-trimethylpyridazine;2,4,5-trimethylpyrimidine;2,4,6-trimethylpyrimidine;2,4,6-trimethyl-1,3,5-triazine
CID 158067061
Acetaldehyde;bis(acetonitrile);anisole;benzaldehyde;benzene;tris(benzonitrile);tris(1,1'-biphenyl);2,4-dimethyl-1,3,5-triazine;ethane;fluorobenzene;fluoromethane;methoxymethane;phenoxybenzene;pyrazine;pyridazine;pyridine;pyrimidine;toluene;tris(1,1,1-trifluoroethane);trifluoromethoxybenzene;bis(trifluoromethylbenzene)
CID 160392330
1,1-difluoro-2-propan-2-ylcyclopropane;(3S)-2-methylpentan-3-ol;(3R)-2-methylpentan-3-ol;propan-2-ylcyclopropane;2-propan-2-ylfuran;2-propan-2-yloxetane;2-propan-2-yloxolane;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3,5-triazine
CID 162077463
3-[4-[5-(Furan-2-ylmethyl)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine
CID 168264473
3-[4-[5-(Furan-3-ylmethyl)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine
CID 168264516
4-{4-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]piperazin-1-yl}-6-methyl-2-pyridin-3-ylpyrimidine
CID 50971139
4-(2-Methylfuran-3-yl)-5-pyrazin-2-yl-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine
CID 92429319
3-(Furan-2-yl)prop-2-enyl-(3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)diazene
CID 90893582

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylfuran;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene?
The IUPAC name of ethane;2-methylfuran;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene (CID 161428121) is ethane;2-methylfuran;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene.
What is the SMILES notation for ethane;2-methylfuran;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene?
The canonical SMILES for ethane;2-methylfuran;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccco1.Cc1ccncc1.Cc1ccncn1.Cc1ccnnc1.Cc1cnccn1.Cc1cncnc1.Cc1ncccn1.
What is the InChIKey of ethane;2-methylfuran;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene?
The InChIKey is VXQKNOFQBFCXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.3C6H7N.6C5H6N2.C5H6O.11C2H6/c1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-2-6-4-7-3-5;1-5-4-6-2-3-7-5;1-5-2-3-6-4-7-5;1-5-2-3-6-7-4-5;1-5-6-3-2-4-7-5;1-5-3-2-4-6-7-5;1-5-3-2-4-6-5;11*1-2/h2-6H,1H3;3*2-5H,1H3;6*2-4H,1H3;2-4H,1H3;11*1-2H3.
What are the key properties of ethane;2-methylfuran;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene?
ethane;2-methylfuran;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene has a molecular weight of 1349.10 g/mol, XLogP of 23.75, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylfuran;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene is sourced from PubChem (CID 161428121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).