2-hydroxy-3-[[4-(1-methoxybutan-2-ylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-N,N-dimethylbenzamide

C19H27N5O5 — CID 20772558

IUPAC2-hydroxy-3-[[4-(1-methoxybutan-2-ylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-N,N-dimethylbenzamide
SMILESCCC(COC)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)[nH]n(C)c1=O
InChIInChI=1S/C19H27N5O5/c1-6-11(10-29-5)20-15-14(17(26)22-24(4)19(15)28)21-13-9-7-8-12(16(13)25)18(27)23(2)3/h7-9,11,20-21,25H,6,10H2,1-5H3,(H,22,26)
InChIKeyUMOVAHREHQAUKY-UHFFFAOYSA-N
MW405.46 g/mol
LogP1.06
Rot. Bonds8

About 2-hydroxy-3-[[4-(1-methoxybutan-2-ylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-N,N-dimethylbenzamide

2-hydroxy-3-[[4-(1-methoxybutan-2-ylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-N,N-dimethylbenzamide (PubChem CID 20772558) has the molecular formula C19H27N5O5 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-hydroxy-3-[[4-(1-methoxybutan-2-ylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-hydroxy-3-[[4-(1-methoxybutan-2-ylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-N,N-dimethylbenzamide
PubChem CID20772558
Molecular FormulaC19H27N5O5
Molecular Weight405.46 g/mol
Exact Mass405.20
IUPAC Name2-hydroxy-3-[[4-(1-methoxybutan-2-ylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-N,N-dimethylbenzamide
SMILESCCC(COC)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)[nH]n(C)c1=O
InChIInChI=1S/C19H27N5O5/c1-6-11(10-29-5)20-15-14(17(26)22-24(4)19(15)28)21-13-9-7-8-12(16(13)25)18(27)23(2)3/h7-9,11,20-21,25H,6,10H2,1-5H3,(H,22,26)
InChIKeyUMOVAHREHQAUKY-UHFFFAOYSA-N
XLogP1.06
TPSA128.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.06
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

2-hydroxy-N,N-dimethyl-3-[[2-methyl-3,6-dioxo-5-(1-phenylmethoxybutan-2-ylamino)-1H-pyridazin-4-yl]amino]benzamide
CID 20772715
2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide
CID 20772554
3-[[3,4-dioxo-2-(1-phenylbutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10294828
2-hydroxy-3-[[2-methyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-4-yl]amino]benzamide
CID 59996654
3-[[2-benzyl-3,6-dioxo-5-(1-phenylpropylamino)-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20772629
ethane;3-[[5-(ethylamino)-3,6-dioxo-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;propane
CID 142262584
3-[[2-ethyl-3,6-dioxo-5-(1-thiophen-2-ylpropylamino)-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20772660
2-hydroxy-3-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-N,N-dimethylbenzamide
CID 59996717
3-[(5-anilino-3,6-dioxo-2-phenyl-1H-pyridazin-4-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20772737
3-[[3,6-dioxo-5-[[(1R)-1-thiophen-2-ylpropyl]amino]-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 59996681
2-hydroxy-N,N-dimethyl-3-[[1-methyl-3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]benzamide
CID 59996766
4-hydroxy-N,N,1-trimethyl-3-[[2-methyl-3,6-dioxo-4-(1-phenylpropylamino)-1H-pyridazin-5-yl]amino]pyrazole-5-carboxamide
CID 54714162

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[[4-(1-methoxybutan-2-ylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 2-hydroxy-3-[[4-(1-methoxybutan-2-ylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-N,N-dimethylbenzamide (CID 20772558) is 2-hydroxy-3-[[4-(1-methoxybutan-2-ylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-hydroxy-3-[[4-(1-methoxybutan-2-ylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 2-hydroxy-3-[[4-(1-methoxybutan-2-ylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-N,N-dimethylbenzamide is CCC(COC)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)[nH]n(C)c1=O.
What is the InChIKey of 2-hydroxy-3-[[4-(1-methoxybutan-2-ylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-N,N-dimethylbenzamide?
The InChIKey is UMOVAHREHQAUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O5/c1-6-11(10-29-5)20-15-14(17(26)22-24(4)19(15)28)21-13-9-7-8-12(16(13)25)18(27)23(2)3/h7-9,11,20-21,25H,6,10H2,1-5H3,(H,22,26).
What are the key properties of 2-hydroxy-3-[[4-(1-methoxybutan-2-ylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-N,N-dimethylbenzamide?
2-hydroxy-3-[[4-(1-methoxybutan-2-ylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-N,N-dimethylbenzamide has a molecular weight of 405.46 g/mol, XLogP of 1.06, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[[4-(1-methoxybutan-2-ylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 20772558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).