bis(1H-imidazole);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole

C30H33N13O — CID 158996040

IUPACbis(1H-imidazole);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole
SMILESc1c[nH]cn1.c1c[nH]cn1.c1cc[nH]c1.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cocn1
InChIInChI=1S/C5H5N.3C4H4N2.C4H5N.2C3H4N2.C3H3NO/c1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-2-4-5-3-1;3*1-2-5-3-4-1/h1-5H;3*1-4H;1-5H;2*1-3H,(H,4,5);1-3H
InChIKeyJQTDSCGKCDFFTG-UHFFFAOYSA-N
MW591.68 g/mol
LogP5.02
Rot. Bonds

About bis(1H-imidazole);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole

bis(1H-imidazole);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole (PubChem CID 158996040) has the molecular formula C30H33N13O and a molecular weight of 591.68 g/mol. Its IUPAC name is bis(1H-imidazole);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole.

Molecular Properties

Compound Namebis(1H-imidazole);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole
PubChem CID158996040
Molecular FormulaC30H33N13O
Molecular Weight591.68 g/mol
Exact Mass591.29
IUPAC Namebis(1H-imidazole);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole
SMILESc1c[nH]cn1.c1c[nH]cn1.c1cc[nH]c1.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cocn1
InChIInChI=1S/C5H5N.3C4H4N2.C4H5N.2C3H4N2.C3H3NO/c1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-2-4-5-3-1;3*1-2-5-3-4-1/h1-5H;3*1-4H;1-5H;2*1-3H,(H,4,5);1-3H
InChIKeyJQTDSCGKCDFFTG-UHFFFAOYSA-N
XLogP5.02
TPSA189.41 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500591.68
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

1H-imidazole;1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridine;pyrimidine;1,3-thiazole;bis(1H-1,2,4-triazole)
CID 157434477
1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;2H-triazole
CID 157705834
1H-imidazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyrimidine;1H-pyrrole
CID 158204700
5-fluoropyrimidine;1H-imidazole;henicosakis(2-methylpropane);2-methyltriazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;tris(pyridine);tris(pyrimidine);1H-pyrrole;2H-tetrazole;1,3,5-triazine;bis(1H-1,2,4-triazole);bis(2H-triazole)
CID 158516957
1H-imidazole;pentakis(2-methylpropane);1,3-oxazole;5-propan-2-yl-2H-tetrazole;5-propan-2-yl-1H-1,2,4-triazole;1H-pyrazole;pyridine;2H-triazole
CID 158611019
1H-imidazole;1,3-oxazole;pyrazine;pyridine;pyrimidine;1,3-thiazole;1,3,5-triazine
CID 158682412
1H-imidazole;hexakis(2-methylpropane);1,3-oxazole;5-propan-2-yl-2H-tetrazole;1H-pyrazole;pyridine;1H-1,2,4-triazole;2H-triazole
CID 158696850
1H-imidazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;1,2,4-triazine;2H-triazole
CID 158742990
1H-imidazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;1,3,5-triazine
CID 159470248
3-methyl-1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);pyridine;pyrimidine;1H-pyrrole;2H-pyrrole
CID 159841460
1H-imidazole;heptakis(2-methylpropane);1,3-oxazole;1H-pyrazole;pyridine;2H-tetrazole;1H-1,2,4-triazole;2H-triazole
CID 160238164
bis(1H-imidazole);1,3-oxazole;pyrazine;bis(pyridine);pyrimidine;1H-pyrrole
CID 161008414

Frequently Asked Questions

What is the IUPAC name of bis(1H-imidazole);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole?
The IUPAC name of bis(1H-imidazole);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole (CID 158996040) is bis(1H-imidazole);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole.
What is the SMILES notation for bis(1H-imidazole);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole?
The canonical SMILES for bis(1H-imidazole);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole is c1c[nH]cn1.c1c[nH]cn1.c1cc[nH]c1.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cocn1.
What is the InChIKey of bis(1H-imidazole);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole?
The InChIKey is JQTDSCGKCDFFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.3C4H4N2.C4H5N.2C3H4N2.C3H3NO/c1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-2-4-5-3-1;3*1-2-5-3-4-1/h1-5H;3*1-4H;1-5H;2*1-3H,(H,4,5);1-3H.
What are the key properties of bis(1H-imidazole);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole?
bis(1H-imidazole);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole has a molecular weight of 591.68 g/mol, XLogP of 5.02, 0 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-imidazole);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole is sourced from PubChem (CID 158996040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).