3-[[5-(benzylamino)-2-ethyl-3,6-dioxo-1H-pyridazin-4-yl]amino]-5-cyano-2-hydroxy-N,N-dimethylbenzamide;ethane

C25H30N6O4 — CID 142262552

IUPAC3-[[5-(benzylamino)-2-ethyl-3,6-dioxo-1H-pyridazin-4-yl]amino]-5-cyano-2-hydroxy-N,N-dimethylbenzamide;ethane
SMILESCC.CCn1[nH]c(=O)c(NCc2ccccc2)c(Nc2cc(C#N)cc(C(=O)N(C)C)c2O)c1=O
InChIInChI=1S/C23H24N6O4.C2H6/c1-4-29-23(33)19(18(21(31)27-29)25-13-14-8-6-5-7-9-14)26-17-11-15(12-24)10-16(20(17)30)22(32)28(2)3;1-2/h5-11,25-26,30H,4,13H2,1-3H3,(H,27,31);1-2H3
InChIKeyDXRCHOPCPHXMES-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.22
Rot. Bonds7

About 3-[[5-(benzylamino)-2-ethyl-3,6-dioxo-1H-pyridazin-4-yl]amino]-5-cyano-2-hydroxy-N,N-dimethylbenzamide;ethane

3-[[5-(benzylamino)-2-ethyl-3,6-dioxo-1H-pyridazin-4-yl]amino]-5-cyano-2-hydroxy-N,N-dimethylbenzamide;ethane (PubChem CID 142262552) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is 3-[[5-(benzylamino)-2-ethyl-3,6-dioxo-1H-pyridazin-4-yl]amino]-5-cyano-2-hydroxy-N,N-dimethylbenzamide;ethane.

Molecular Properties

Compound Name3-[[5-(benzylamino)-2-ethyl-3,6-dioxo-1H-pyridazin-4-yl]amino]-5-cyano-2-hydroxy-N,N-dimethylbenzamide;ethane
PubChem CID142262552
Molecular FormulaC25H30N6O4
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC Name3-[[5-(benzylamino)-2-ethyl-3,6-dioxo-1H-pyridazin-4-yl]amino]-5-cyano-2-hydroxy-N,N-dimethylbenzamide;ethane
SMILESCC.CCn1[nH]c(=O)c(NCc2ccccc2)c(Nc2cc(C#N)cc(C(=O)N(C)C)c2O)c1=O
InChIInChI=1S/C23H24N6O4.C2H6/c1-4-29-23(33)19(18(21(31)27-29)25-13-14-8-6-5-7-9-14)26-17-11-15(12-24)10-16(20(17)30)22(32)28(2)3;1-2/h5-11,25-26,30H,4,13H2,1-3H3,(H,27,31);1-2H3
InChIKeyDXRCHOPCPHXMES-UHFFFAOYSA-N
XLogP3.22
TPSA143.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-cyano-3-[[1,2-dimethyl-3,6-dioxo-5-(1-phenylpropylamino)pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20772949
5-cyano-3-[[1,2-dimethyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 59996626
5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-(3-methylbutan-2-ylamino)-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide
CID 20772956
3-[[5-(benzylamino)-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142262465
3-[[2-benzyl-3,6-dioxo-5-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 59996846
3-[[2-ethyl-3,6-dioxo-5-(1-thiophen-2-ylpropylamino)-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20772660
5-cyano-3-[[2-(ethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane
CID 142810223
3-[[4-(benzylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N-methylbenzamide;ethane
CID 142262625
ethane;3-[[2-[(3-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142180167
5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(2S)-3-methylbut-3-en-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 88938559
3-[[2-ethyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N-methylbenzamide
CID 59996704
5-[[2-benzyl-3,6-dioxo-5-(1-thiophen-2-ylpropylamino)-1H-pyridazin-4-yl]amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide
CID 20772890

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(benzylamino)-2-ethyl-3,6-dioxo-1H-pyridazin-4-yl]amino]-5-cyano-2-hydroxy-N,N-dimethylbenzamide;ethane?
The IUPAC name of 3-[[5-(benzylamino)-2-ethyl-3,6-dioxo-1H-pyridazin-4-yl]amino]-5-cyano-2-hydroxy-N,N-dimethylbenzamide;ethane (CID 142262552) is 3-[[5-(benzylamino)-2-ethyl-3,6-dioxo-1H-pyridazin-4-yl]amino]-5-cyano-2-hydroxy-N,N-dimethylbenzamide;ethane.
What is the SMILES notation for 3-[[5-(benzylamino)-2-ethyl-3,6-dioxo-1H-pyridazin-4-yl]amino]-5-cyano-2-hydroxy-N,N-dimethylbenzamide;ethane?
The canonical SMILES for 3-[[5-(benzylamino)-2-ethyl-3,6-dioxo-1H-pyridazin-4-yl]amino]-5-cyano-2-hydroxy-N,N-dimethylbenzamide;ethane is CC.CCn1[nH]c(=O)c(NCc2ccccc2)c(Nc2cc(C#N)cc(C(=O)N(C)C)c2O)c1=O.
What is the InChIKey of 3-[[5-(benzylamino)-2-ethyl-3,6-dioxo-1H-pyridazin-4-yl]amino]-5-cyano-2-hydroxy-N,N-dimethylbenzamide;ethane?
The InChIKey is DXRCHOPCPHXMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4.C2H6/c1-4-29-23(33)19(18(21(31)27-29)25-13-14-8-6-5-7-9-14)26-17-11-15(12-24)10-16(20(17)30)22(32)28(2)3;1-2/h5-11,25-26,30H,4,13H2,1-3H3,(H,27,31);1-2H3.
What are the key properties of 3-[[5-(benzylamino)-2-ethyl-3,6-dioxo-1H-pyridazin-4-yl]amino]-5-cyano-2-hydroxy-N,N-dimethylbenzamide;ethane?
3-[[5-(benzylamino)-2-ethyl-3,6-dioxo-1H-pyridazin-4-yl]amino]-5-cyano-2-hydroxy-N,N-dimethylbenzamide;ethane has a molecular weight of 478.55 g/mol, XLogP of 3.22, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(benzylamino)-2-ethyl-3,6-dioxo-1H-pyridazin-4-yl]amino]-5-cyano-2-hydroxy-N,N-dimethylbenzamide;ethane is sourced from PubChem (CID 142262552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).