7-amino-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione

C17H17N5O5 — CID 135735681

IUPAC7-amino-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione
SMILESCOc1ccc(C(=O)Cc2nn(C)c3nc(N)[nH]c(=O)c3c2=O)cc1OC
InChIInChI=1S/C17H17N5O5/c1-22-15-13(16(25)20-17(18)19-15)14(24)9(21-22)7-10(23)8-4-5-11(26-2)12(6-8)27-3/h4-6H,7H2,1-3H3,(H3,18,19,20,25)
InChIKeyQHLLABVJRORMAH-UHFFFAOYSA-N
MW371.35 g/mol
LogP0.04
Rot. Bonds5

About 7-amino-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione

7-amino-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione (PubChem CID 135735681) has the molecular formula C17H17N5O5 and a molecular weight of 371.35 g/mol. Its IUPAC name is 7-amino-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione.

Molecular Properties

Compound Name7-amino-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione
PubChem CID135735681
Molecular FormulaC17H17N5O5
Molecular Weight371.35 g/mol
Exact Mass371.12
IUPAC Name7-amino-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione
SMILESCOc1ccc(C(=O)Cc2nn(C)c3nc(N)[nH]c(=O)c3c2=O)cc1OC
InChIInChI=1S/C17H17N5O5/c1-22-15-13(16(25)20-17(18)19-15)14(24)9(21-22)7-10(23)8-4-5-11(26-2)12(6-8)27-3/h4-6H,7H2,1-3H3,(H3,18,19,20,25)
InChIKeyQHLLABVJRORMAH-UHFFFAOYSA-N
XLogP0.04
TPSA142.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

7-amino-1-methyl-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-6H-pyrimido[4,5-c]pyridazine-4,5-dione
CID 135735694
2-(7-amino-1-methyl-4,5-dioxo-6H-pyrimido[4,5-c]pyridazin-3-yl)-3-(3,4,5-trimethoxyphenyl)propanenitrile
CID 135735679
7-amino-1-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-6H-pyrimido[4,5-c]pyridazine-4,5-dione
CID 135735683
7-amino-3-[(3,4-dimethoxyphenyl)methyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione
CID 135735684
7-amino-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione
CID 135735690
7-amino-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione
CID 135735692
7-amino-1-methyl-3-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]-6H-pyrimido[4,5-c]pyridazine-4,5-dione
CID 135737788
ethyl 8-amino-5-(3,4-dimethoxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate
CID 135800595
7-Amino-3-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione
CID 136462531
7-Amino-3-[3-(3,4-dimethoxyphenyl)-3-oxopropyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione
CID 136462541
7-Amino-3-[3-(2,5-dimethoxyphenyl)-3-oxopropyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione
CID 136462552
7-Amino-3-(3,4-dimethoxybenzoyl)-1,2-dimethyl-3,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione
CID 136475902

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione?
The IUPAC name of 7-amino-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione (CID 135735681) is 7-amino-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione.
What is the SMILES notation for 7-amino-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione?
The canonical SMILES for 7-amino-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione is COc1ccc(C(=O)Cc2nn(C)c3nc(N)[nH]c(=O)c3c2=O)cc1OC.
What is the InChIKey of 7-amino-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione?
The InChIKey is QHLLABVJRORMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O5/c1-22-15-13(16(25)20-17(18)19-15)14(24)9(21-22)7-10(23)8-4-5-11(26-2)12(6-8)27-3/h4-6H,7H2,1-3H3,(H3,18,19,20,25).
What are the key properties of 7-amino-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione?
7-amino-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione has a molecular weight of 371.35 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione is sourced from PubChem (CID 135735681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).