1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-(4-methylphenyl)urea

C27H22N6O3 — CID 990304

IUPAC1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NNC(=O)Cn2nc(-c3ccccc3)c(-c3ccccc3)c(C#N)c2=O)cc1
InChIInChI=1S/C27H22N6O3/c1-18-12-14-21(15-13-18)29-27(36)31-30-23(34)17-33-26(35)22(16-28)24(19-8-4-2-5-9-19)25(32-33)20-10-6-3-7-11-20/h2-15H,17H2,1H3,(H,30,34)(H2,29,31,36)
InChIKeyDQGNGNICUPBOQI-UHFFFAOYSA-N
MW478.51 g/mol
LogP3.61
Rot. Bonds5

About 1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-(4-methylphenyl)urea

1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-(4-methylphenyl)urea (PubChem CID 990304) has the molecular formula C27H22N6O3 and a molecular weight of 478.51 g/mol. Its IUPAC name is 1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-(4-methylphenyl)urea
PubChem CID990304
Molecular FormulaC27H22N6O3
Molecular Weight478.51 g/mol
Exact Mass478.18
IUPAC Name1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NNC(=O)Cn2nc(-c3ccccc3)c(-c3ccccc3)c(C#N)c2=O)cc1
InChIInChI=1S/C27H22N6O3/c1-18-12-14-21(15-13-18)29-27(36)31-30-23(34)17-33-26(35)22(16-28)24(19-8-4-2-5-9-19)25(32-33)20-10-6-3-7-11-20/h2-15H,17H2,1H3,(H,30,34)(H2,29,31,36)
InChIKeyDQGNGNICUPBOQI-UHFFFAOYSA-N
XLogP3.61
TPSA128.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5-cyano-6-oxo-3,4-diphenyl-1(6H)-pyridazinyl)acetyl]-N-phenylhydrazinecarboxamide
CID 990303
1-[[2-(5-Cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-(3,4-dichlorophenyl)urea
CID 990305
N-(4-chlorophenyl)-2-{2-[5-cyano-6-oxo-3,4-diphenyl-1(6H)-pyridazinyl]acetyl}-1-hydrazinecarboxamide
CID 2815131
N-(2-cyanophenyl)-2-ethyl-3-oxo-5,6-diphenyl-2,3-dihydropyridazine-4-carboxamide
CID 16014591
1,2,4-Triazin-3(2H)-acetamide, 5,6-bis(4-(dimethylamino)phenyl)-3-oxo-
CID 3069204
1-(Benzhydrylideneamino)-3-[4-(diethylaminomethyl)phenyl]urea
CID 155544542
N-(2-cyanophenyl)-2-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)acetamide
CID 177373840
N-(4-fluorophenyl)-2-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)acetamide
CID 177373844
N-(3-cyanophenyl)-2-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)acetamide
CID 177373851
N-(2-methylphenyl)-2-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)acetamide
CID 177373852
N-(2,4-difluorophenyl)-2-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)acetamide
CID 177373853
1-[[2-(5-Cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea
CID 2815130

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-(4-methylphenyl)urea (CID 990304) is 1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NNC(=O)Cn2nc(-c3ccccc3)c(-c3ccccc3)c(C#N)c2=O)cc1.
What is the InChIKey of 1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-(4-methylphenyl)urea?
The InChIKey is DQGNGNICUPBOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O3/c1-18-12-14-21(15-13-18)29-27(36)31-30-23(34)17-33-26(35)22(16-28)24(19-8-4-2-5-9-19)25(32-33)20-10-6-3-7-11-20/h2-15H,17H2,1H3,(H,30,34)(H2,29,31,36).
What are the key properties of 1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-(4-methylphenyl)urea?
1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-(4-methylphenyl)urea has a molecular weight of 478.51 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(5-cyano-6-oxo-3,4-diphenylpyridazin-1-yl)acetyl]amino]-3-(4-methylphenyl)urea is sourced from PubChem (CID 990304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).