1,4-dimethylimidazole;1,3-dimethylpyrrole;bis(2-methylcyclopenta-1,3-diene);2-methylfuran;bis(2-methyl-1H-imidazole);2-methyl-4H-imidazole;bis(2-methyl-1,3-oxazole);3-methyl-1,2-oxazole;2-methylpyrimidine;5-methylpyrimidine;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylthiophene

C77H104N18O4S — CID 167580662

IUPAC1,4-dimethylimidazole;1,3-dimethylpyrrole;bis(2-methylcyclopenta-1,3-diene);2-methylfuran;bis(2-methyl-1H-imidazole);2-methyl-4H-imidazole;bis(2-methyl-1,3-oxazole);3-methyl-1,2-oxazole;2-methylpyrimidine;5-methylpyrimidine;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylthiophene
SMILESCC1=CCC=C1.CC1=CCC=C1.CC1=NCC=N1.Cc1ccc[nH]1.Cc1ccco1.Cc1cccs1.Cc1ccn(C)c1.Cc1ccon1.Cc1cn(C)cn1.Cc1cncnc1.Cc1ncc[nH]1.Cc1ncc[nH]1.Cc1ncccn1.Cc1ncco1.Cc1ncco1.Cn1cccc1
InChIInChI=1S/C6H9N.2C6H8.C5H8N2.2C5H6N2.2C5H7N.C5H6O.C5H6S.3C4H6N2.3C4H5NO/c1-6-3-4-7(2)5-6;2*1-6-4-2-3-5-6;1-5-3-7(2)4-6-5;1-5-2-6-4-7-3-5;1-5-6-3-2-4-7-5;1-6-4-2-3-5-6;3*1-5-3-2-4-6-5;5*1-4-5-2-3-6-4;1-4-2-3-6-5-4/h3-5H,1-2H3;2*2,4-5H,3H2,1H3;3-4H,1-2H3;2*2-4H,1H3;2-5H,1H3;2-4,6H,1H3;2*2-4H,1H3;2H,3H2,1H3;2*2-3H,1H3,(H,5,6);3*2-3H,1H3
InChIKeyHDELJPKLBVSOQQ-UHFFFAOYSA-N
MW1377.87 g/mol
LogP18.28
Rot. Bonds

About 1,4-dimethylimidazole;1,3-dimethylpyrrole;bis(2-methylcyclopenta-1,3-diene);2-methylfuran;bis(2-methyl-1H-imidazole);2-methyl-4H-imidazole;bis(2-methyl-1,3-oxazole);3-methyl-1,2-oxazole;2-methylpyrimidine;5-methylpyrimidine;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylthiophene

1,4-dimethylimidazole;1,3-dimethylpyrrole;bis(2-methylcyclopenta-1,3-diene);2-methylfuran;bis(2-methyl-1H-imidazole);2-methyl-4H-imidazole;bis(2-methyl-1,3-oxazole);3-methyl-1,2-oxazole;2-methylpyrimidine;5-methylpyrimidine;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylthiophene (PubChem CID 167580662) has the molecular formula C77H104N18O4S and a molecular weight of 1377.87 g/mol. Its IUPAC name is 1,4-dimethylimidazole;1,3-dimethylpyrrole;bis(2-methylcyclopenta-1,3-diene);2-methylfuran;bis(2-methyl-1H-imidazole);2-methyl-4H-imidazole;bis(2-methyl-1,3-oxazole);3-methyl-1,2-oxazole;2-methylpyrimidine;5-methylpyrimidine;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylthiophene.

Molecular Properties

Compound Name1,4-dimethylimidazole;1,3-dimethylpyrrole;bis(2-methylcyclopenta-1,3-diene);2-methylfuran;bis(2-methyl-1H-imidazole);2-methyl-4H-imidazole;bis(2-methyl-1,3-oxazole);3-methyl-1,2-oxazole;2-methylpyrimidine;5-methylpyrimidine;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylthiophene
PubChem CID167580662
Molecular FormulaC77H104N18O4S
Molecular Weight1377.87 g/mol
Exact Mass1376.82
IUPAC Name1,4-dimethylimidazole;1,3-dimethylpyrrole;bis(2-methylcyclopenta-1,3-diene);2-methylfuran;bis(2-methyl-1H-imidazole);2-methyl-4H-imidazole;bis(2-methyl-1,3-oxazole);3-methyl-1,2-oxazole;2-methylpyrimidine;5-methylpyrimidine;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylthiophene
SMILESCC1=CCC=C1.CC1=CCC=C1.CC1=NCC=N1.Cc1ccc[nH]1.Cc1ccco1.Cc1cccs1.Cc1ccn(C)c1.Cc1ccon1.Cc1cn(C)cn1.Cc1cncnc1.Cc1ncc[nH]1.Cc1ncc[nH]1.Cc1ncccn1.Cc1ncco1.Cc1ncco1.Cn1cccc1
InChIInChI=1S/C6H9N.2C6H8.C5H8N2.2C5H6N2.2C5H7N.C5H6O.C5H6S.3C4H6N2.3C4H5NO/c1-6-3-4-7(2)5-6;2*1-6-4-2-3-5-6;1-5-3-7(2)4-6-5;1-5-2-6-4-7-3-5;1-5-6-3-2-4-7-5;1-6-4-2-3-5-6;3*1-5-3-2-4-6-5;5*1-4-5-2-3-6-4;1-4-2-3-6-5-4/h3-5H,1-2H3;2*2,4-5H,3H2,1H3;3-4H,1-2H3;2*2-4H,1H3;2-5H,1H3;2-4,6H,1H3;2*2-4H,1H3;2H,3H2,1H3;2*2-3H,1H3,(H,5,6);3*2-3H,1H3
InChIKeyHDELJPKLBVSOQQ-UHFFFAOYSA-N
XLogP18.28
TPSA268.34 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001377.87
LogP ≤ 518.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Analyze 1,4-dimethylimidazole;1,3-dimethylpyrrole;bis(2-methylcyclopenta-1,3-diene);2-methylfuran;bis(2-methyl-1H-imidazole);2-methyl-4H-imidazole;bis(2-methyl-1,3-oxazole);3-methyl-1,2-oxazole;2-methylpyrimidine;5-methylpyrimidine;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylthiophene with MolForge

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Related Compounds

furan;2-(furan-2-yl)-3-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-5-thiophen-2-yl-1,2-oxazole;1H-imidazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;thiophene
CID 67212847
4-[3-[2-(3-pyridin-4-ylfuran-2-yl)sulfanylphenyl]-1H-pyrrol-2-yl]-2-[2-[4-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]-1H-imidazol-5-yl]-1,3-oxazole
CID 136502515
2-[2-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-5-thiophen-3-yl-1H-pyrrol-3-yl]-1,3-oxazole
CID 141041729
2-[1-(furan-2-yl)-6-(1H-imidazol-2-yl)-5-(1,2-oxazol-3-yl)-3-(1,2-thiazol-3-yl)-2H-pyrazin-2-yl]-1,3-oxazole
CID 141063728
2-(furan-2-yl)-4-(1H-imidazol-2-yl)-3-(1,3-oxazol-2-yl)-5-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-thiophen-2-yl-1,2-oxazolidine
CID 141170304
2-tert-butylfuran;3-tert-butylfuran;1-tert-butylimidazole;2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,2-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;1-tert-butylpyrrole;2-tert-butyl-1H-pyrrole;3-tert-butyl-1H-pyrrole;2-tert-butyl-1,3-thiazole;3-tert-butyl-1,2-thiazole;4-tert-butyl-1,2-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,2-thiazole;5-tert-butyl-1,3-thiazole;2-tert-butylthiophene;3-tert-butylthiophene;1-tert-butyl-1,2,4-triazole;5-tert-butyl-1H-1,2,4-triazole
CID 157077930
bis(4,5-dimethyloxadiazole);1,3-dimethylpyrrole;4,5-dimethyl-2H-triazole;ethane;methane;2-methylfuran;3-methylfuran;2-methyl-1H-imidazole;5-methyl-1H-imidazole;2-methyl-1,3,4-oxadiazole;2-methyl-1,3-oxazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;4-methyl-1,3-oxazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;4-methyl-1H-pyrazole;5-methyl-1H-pyrazole;2-methyl-1H-pyrrole;2-methyl-1,3,4-thiadiazole;3-methyl-1,2,4-thiadiazole;4-methylthiadiazole;5-methylthiadiazole;5-methyl-1,2,4-thiadiazole;2-methyl-1,3-thiazole;3-methyl-1,2-thiazole;4-methyl-1,2-thiazole;4-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene
CID 157089703
3-propan-2-ylfuran;5-propan-2-yl-1H-imidazole;3-propan-2-yl-1,2,4-oxadiazole;5-propan-2-yl-1,2,4-oxadiazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-oxazole;2-propan-2-ylpyrazine;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-3H-pyrrole;bis(5-propan-2-yl-2H-tetrazole);2-propan-2-yl-1,3,4-thiadiazole;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,2-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene
CID 157105191
2,5-diethyl-1,3,4-oxadiazole;2,5-diethyl-1,3,4-thiadiazole;ethane;furan;1H-imidazole;1-methylpyrazole;1,2-oxazole;1,3-oxazole;propane;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene
CID 157148408
2,5-dimethylfuran;1,4-dimethylimidazole;bis(3,5-dimethyl-1,2,4-oxadiazole);2,4-dimethyl-1,3-oxazole;bis(2,5-dimethyl-1,3-oxazole);bis(3,5-dimethyl-1,2-oxazole);2,5-dimethylpyrazine;3,5-dimethyl-1H-pyrazole;3,6-dimethylpyridazine;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,4-dimethyl-1,3-thiazole;2,5-dimethyl-1,3-thiazole;1,3-dimethyl-1,2,4-triazole;3-fluoro-2,5-dimethylpyridine;methane;3,4,5-trimethyl-1,2-oxazole;2,3,5-trimethylpyridine;2,4,5-trimethyl-1,3-thiazole
CID 157150556
ethane;methylcyclohexane;2-methylfuran;5-methyl-1H-imidazole;4-methylmorpholine;4-methyl-1,2-oxazole;5-methyl-1,2-oxazole;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene
CID 157171659
2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-imidazole;2-propan-2-yl-1,3,4-oxadiazole;2-propan-2-yl-1,3-oxazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-oxazole;2-propan-2-ylpyrazine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-1,2,4-thiadiazole;5-propan-2-yl-1,2-thiazole
CID 157185135

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylimidazole;1,3-dimethylpyrrole;bis(2-methylcyclopenta-1,3-diene);2-methylfuran;bis(2-methyl-1H-imidazole);2-methyl-4H-imidazole;bis(2-methyl-1,3-oxazole);3-methyl-1,2-oxazole;2-methylpyrimidine;5-methylpyrimidine;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylthiophene?
The IUPAC name of 1,4-dimethylimidazole;1,3-dimethylpyrrole;bis(2-methylcyclopenta-1,3-diene);2-methylfuran;bis(2-methyl-1H-imidazole);2-methyl-4H-imidazole;bis(2-methyl-1,3-oxazole);3-methyl-1,2-oxazole;2-methylpyrimidine;5-methylpyrimidine;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylthiophene (CID 167580662) is 1,4-dimethylimidazole;1,3-dimethylpyrrole;bis(2-methylcyclopenta-1,3-diene);2-methylfuran;bis(2-methyl-1H-imidazole);2-methyl-4H-imidazole;bis(2-methyl-1,3-oxazole);3-methyl-1,2-oxazole;2-methylpyrimidine;5-methylpyrimidine;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylthiophene.
What is the SMILES notation for 1,4-dimethylimidazole;1,3-dimethylpyrrole;bis(2-methylcyclopenta-1,3-diene);2-methylfuran;bis(2-methyl-1H-imidazole);2-methyl-4H-imidazole;bis(2-methyl-1,3-oxazole);3-methyl-1,2-oxazole;2-methylpyrimidine;5-methylpyrimidine;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylthiophene?
The canonical SMILES for 1,4-dimethylimidazole;1,3-dimethylpyrrole;bis(2-methylcyclopenta-1,3-diene);2-methylfuran;bis(2-methyl-1H-imidazole);2-methyl-4H-imidazole;bis(2-methyl-1,3-oxazole);3-methyl-1,2-oxazole;2-methylpyrimidine;5-methylpyrimidine;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylthiophene is CC1=CCC=C1.CC1=CCC=C1.CC1=NCC=N1.Cc1ccc[nH]1.Cc1ccco1.Cc1cccs1.Cc1ccn(C)c1.Cc1ccon1.Cc1cn(C)cn1.Cc1cncnc1.Cc1ncc[nH]1.Cc1ncc[nH]1.Cc1ncccn1.Cc1ncco1.Cc1ncco1.Cn1cccc1.
What is the InChIKey of 1,4-dimethylimidazole;1,3-dimethylpyrrole;bis(2-methylcyclopenta-1,3-diene);2-methylfuran;bis(2-methyl-1H-imidazole);2-methyl-4H-imidazole;bis(2-methyl-1,3-oxazole);3-methyl-1,2-oxazole;2-methylpyrimidine;5-methylpyrimidine;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylthiophene?
The InChIKey is HDELJPKLBVSOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N.2C6H8.C5H8N2.2C5H6N2.2C5H7N.C5H6O.C5H6S.3C4H6N2.3C4H5NO/c1-6-3-4-7(2)5-6;2*1-6-4-2-3-5-6;1-5-3-7(2)4-6-5;1-5-2-6-4-7-3-5;1-5-6-3-2-4-7-5;1-6-4-2-3-5-6;3*1-5-3-2-4-6-5;5*1-4-5-2-3-6-4;1-4-2-3-6-5-4/h3-5H,1-2H3;2*2,4-5H,3H2,1H3;3-4H,1-2H3;2*2-4H,1H3;2-5H,1H3;2-4,6H,1H3;2*2-4H,1H3;2H,3H2,1H3;2*2-3H,1H3,(H,5,6);3*2-3H,1H3.
What are the key properties of 1,4-dimethylimidazole;1,3-dimethylpyrrole;bis(2-methylcyclopenta-1,3-diene);2-methylfuran;bis(2-methyl-1H-imidazole);2-methyl-4H-imidazole;bis(2-methyl-1,3-oxazole);3-methyl-1,2-oxazole;2-methylpyrimidine;5-methylpyrimidine;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylthiophene?
1,4-dimethylimidazole;1,3-dimethylpyrrole;bis(2-methylcyclopenta-1,3-diene);2-methylfuran;bis(2-methyl-1H-imidazole);2-methyl-4H-imidazole;bis(2-methyl-1,3-oxazole);3-methyl-1,2-oxazole;2-methylpyrimidine;5-methylpyrimidine;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylthiophene has a molecular weight of 1377.87 g/mol, XLogP of 18.28, 0 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylimidazole;1,3-dimethylpyrrole;bis(2-methylcyclopenta-1,3-diene);2-methylfuran;bis(2-methyl-1H-imidazole);2-methyl-4H-imidazole;bis(2-methyl-1,3-oxazole);3-methyl-1,2-oxazole;2-methylpyrimidine;5-methylpyrimidine;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylthiophene is sourced from PubChem (CID 167580662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).