4-(tert-butylamino)-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one

C25H29N5O5 — CID 69160744

IUPAC4-(tert-butylamino)-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one
SMILESCOc1cccc(-c2cc(NC(C)(C)C)c(=O)n(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])n2)c1
InChIInChI=1S/C25H29N5O5/c1-25(2,3)26-21-16-20(17-6-5-7-19(14-17)34-4)27-29(24(21)31)23-15-18(8-9-22(23)30(32)33)28-10-12-35-13-11-28/h5-9,14-16,26H,10-13H2,1-4H3
InChIKeyZYDTVUUWSINTBH-UHFFFAOYSA-N
MW479.54 g/mol
LogP3.86
Rot. Bonds6

About 4-(tert-butylamino)-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one

4-(tert-butylamino)-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one (PubChem CID 69160744) has the molecular formula C25H29N5O5 and a molecular weight of 479.54 g/mol. Its IUPAC name is 4-(tert-butylamino)-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one.

Molecular Properties

Compound Name4-(tert-butylamino)-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one
PubChem CID69160744
Molecular FormulaC25H29N5O5
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC Name4-(tert-butylamino)-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one
SMILESCOc1cccc(-c2cc(NC(C)(C)C)c(=O)n(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])n2)c1
InChIInChI=1S/C25H29N5O5/c1-25(2,3)26-21-16-20(17-6-5-7-19(14-17)34-4)27-29(24(21)31)23-15-18(8-9-22(23)30(32)33)28-10-12-35-13-11-28/h5-9,14-16,26H,10-13H2,1-4H3
InChIKeyZYDTVUUWSINTBH-UHFFFAOYSA-N
XLogP3.86
TPSA111.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-(3-methoxyphenyl)-N-methyl-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxamide
CID 69162734
6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-4-(2-phenylethyl)pyridazin-3-one
CID 69180398
carbamoyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate
CID 91062694
2-[[6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazin-4-yl]-methylamino]acetic acid
CID 69161797
2-methylpropyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate
CID 69161261
4-[3-hydroxypropyl(methyl)amino]-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one
CID 69161417
4-ethyl-6-(3-methoxyphenyl)-5-methyl-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one
CID 69160217
2-[5-(4-acetylpiperazin-1-yl)-2-nitrophenyl]-4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one
CID 69162237
2-(2-amino-5-morpholin-4-ylphenyl)-6-(3-methoxyphenyl)-4-propan-2-ylpyridazin-3-one
CID 69161665
3-methoxy-5-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzaldehyde
CID 87717868
2-(5-morpholin-4-yl-2-nitrophenyl)-4-phenylphthalazin-1-one
CID 2901797
2-(2-amino-5-morpholin-4-ylphenyl)-4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one
CID 69162233

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one?
The IUPAC name of 4-(tert-butylamino)-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one (CID 69160744) is 4-(tert-butylamino)-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one.
What is the SMILES notation for 4-(tert-butylamino)-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one?
The canonical SMILES for 4-(tert-butylamino)-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one is COc1cccc(-c2cc(NC(C)(C)C)c(=O)n(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])n2)c1.
What is the InChIKey of 4-(tert-butylamino)-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one?
The InChIKey is ZYDTVUUWSINTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5/c1-25(2,3)26-21-16-20(17-6-5-7-19(14-17)34-4)27-29(24(21)31)23-15-18(8-9-22(23)30(32)33)28-10-12-35-13-11-28/h5-9,14-16,26H,10-13H2,1-4H3.
What are the key properties of 4-(tert-butylamino)-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one?
4-(tert-butylamino)-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one has a molecular weight of 479.54 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylamino)-6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)pyridazin-3-one is sourced from PubChem (CID 69160744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).