6,8-diamino-3-imino-2-(3-methoxyphenyl)pyrido[3,2-c]pyridazine-4,7-dicarbonitrile

C16H12N8O — CID 134914275

IUPAC6,8-diamino-3-imino-2-(3-methoxyphenyl)pyrido[3,2-c]pyridazine-4,7-dicarbonitrile
SMILES[H]/N=c1\c(C#N)c2nc(N)c(C#N)c(N)c2nn1-c1cccc(OC)c1
InChIInChI=1S/C16H12N8O/c1-25-9-4-2-3-8(5-9)24-16(21)11(7-18)13-14(23-24)12(19)10(6-17)15(20)22-13/h2-5,21H,19H2,1H3,(H2,20,22)/b21-16+
InChIKeyQJRINBPCMMHSPH-LTGZKZEYSA-N
MW332.33 g/mol
LogP0.82
Rot. Bonds2

About 6,8-diamino-3-imino-2-(3-methoxyphenyl)pyrido[3,2-c]pyridazine-4,7-dicarbonitrile

6,8-diamino-3-imino-2-(3-methoxyphenyl)pyrido[3,2-c]pyridazine-4,7-dicarbonitrile (PubChem CID 134914275) has the molecular formula C16H12N8O and a molecular weight of 332.33 g/mol. Its IUPAC name is 6,8-diamino-3-imino-2-(3-methoxyphenyl)pyrido[3,2-c]pyridazine-4,7-dicarbonitrile.

Molecular Properties

Compound Name6,8-diamino-3-imino-2-(3-methoxyphenyl)pyrido[3,2-c]pyridazine-4,7-dicarbonitrile
PubChem CID134914275
Molecular FormulaC16H12N8O
Molecular Weight332.33 g/mol
Exact Mass332.11
IUPAC Name6,8-diamino-3-imino-2-(3-methoxyphenyl)pyrido[3,2-c]pyridazine-4,7-dicarbonitrile
SMILES[H]/N=c1\c(C#N)c2nc(N)c(C#N)c(N)c2nn1-c1cccc(OC)c1
InChIInChI=1S/C16H12N8O/c1-25-9-4-2-3-8(5-9)24-16(21)11(7-18)13-14(23-24)12(19)10(6-17)15(20)22-13/h2-5,21H,19H2,1H3,(H2,20,22)/b21-16+
InChIKeyQJRINBPCMMHSPH-LTGZKZEYSA-N
XLogP0.82
TPSA163.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

5,7-diamino-3-(4-methoxyphenyl)imidazo[4,5-b]pyridine-6-carbonitrile
CID 11108726
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2-(3-methoxyphenyl)pyrazole-3-carbonitrile
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5-chloro-3-cyclopropyl-1-(3-methoxyphenyl)pyrazole-4-carbonitrile
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3-(3-methoxyphenyl)triazol-4-amine
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2-amino-6-(3-methoxyphenyl)-4-(4-methylphenyl)pyridine-3-carbonitrile
CID 5119909
2-amino-4-(3-methoxyphenyl)-6-(4-phenylphenyl)pyridine-3-carbonitrile
CID 5231001
1-(3-methoxyphenyl)-5-(2,4,6-trimethylphenyl)pyrazole-3-carbonitrile
CID 94962126
8-amino-7-benzoyl-3-imino-6-oxo-2-phenyl-5H-pyrido[3,2-c]pyridazine-4-carbonitrile
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1-(3-methoxyphenyl)-5-pyridin-2-ylpyrazole-3-carbonitrile
CID 82220284
2-amino-3-(3-methoxyphenyl)benzimidazole-5-carbonitrile
CID 104714790
[3,5-diamino-1-(3-methoxyphenyl)pyrazol-4-yl]methanol
CID 115056455

Frequently Asked Questions

What is the IUPAC name of 6,8-diamino-3-imino-2-(3-methoxyphenyl)pyrido[3,2-c]pyridazine-4,7-dicarbonitrile?
The IUPAC name of 6,8-diamino-3-imino-2-(3-methoxyphenyl)pyrido[3,2-c]pyridazine-4,7-dicarbonitrile (CID 134914275) is 6,8-diamino-3-imino-2-(3-methoxyphenyl)pyrido[3,2-c]pyridazine-4,7-dicarbonitrile.
What is the SMILES notation for 6,8-diamino-3-imino-2-(3-methoxyphenyl)pyrido[3,2-c]pyridazine-4,7-dicarbonitrile?
The canonical SMILES for 6,8-diamino-3-imino-2-(3-methoxyphenyl)pyrido[3,2-c]pyridazine-4,7-dicarbonitrile is [H]/N=c1\c(C#N)c2nc(N)c(C#N)c(N)c2nn1-c1cccc(OC)c1.
What is the InChIKey of 6,8-diamino-3-imino-2-(3-methoxyphenyl)pyrido[3,2-c]pyridazine-4,7-dicarbonitrile?
The InChIKey is QJRINBPCMMHSPH-LTGZKZEYSA-N. The full InChI is InChI=1S/C16H12N8O/c1-25-9-4-2-3-8(5-9)24-16(21)11(7-18)13-14(23-24)12(19)10(6-17)15(20)22-13/h2-5,21H,19H2,1H3,(H2,20,22)/b21-16+.
What are the key properties of 6,8-diamino-3-imino-2-(3-methoxyphenyl)pyrido[3,2-c]pyridazine-4,7-dicarbonitrile?
6,8-diamino-3-imino-2-(3-methoxyphenyl)pyrido[3,2-c]pyridazine-4,7-dicarbonitrile has a molecular weight of 332.33 g/mol, XLogP of 0.82, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-diamino-3-imino-2-(3-methoxyphenyl)pyrido[3,2-c]pyridazine-4,7-dicarbonitrile is sourced from PubChem (CID 134914275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).