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

C18H19N5O6 — CID 135735694

IUPAC7-amino-1-methyl-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-6H-pyrimido[4,5-c]pyridazine-4,5-dione
SMILESCOc1cc(C(=O)Cc2nn(C)c3nc(N)[nH]c(=O)c3c2=O)cc(OC)c1OC
InChIInChI=1S/C18H19N5O6/c1-23-16-13(17(26)21-18(19)20-16)14(25)9(22-23)7-10(24)8-5-11(27-2)15(29-4)12(6-8)28-3/h5-6H,7H2,1-4H3,(H3,19,20,21,26)
InChIKeyUOFWUTOJQSCTGX-UHFFFAOYSA-N
MW401.38 g/mol
LogP0.05
Rot. Bonds6

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

7-amino-1-methyl-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-6H-pyrimido[4,5-c]pyridazine-4,5-dione (PubChem CID 135735694) has the molecular formula C18H19N5O6 and a molecular weight of 401.38 g/mol. Its IUPAC name is 7-amino-1-methyl-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-6H-pyrimido[4,5-c]pyridazine-4,5-dione.

Molecular Properties

Compound Name7-amino-1-methyl-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-6H-pyrimido[4,5-c]pyridazine-4,5-dione
PubChem CID135735694
Molecular FormulaC18H19N5O6
Molecular Weight401.38 g/mol
Exact Mass401.13
IUPAC Name7-amino-1-methyl-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-6H-pyrimido[4,5-c]pyridazine-4,5-dione
SMILESCOc1cc(C(=O)Cc2nn(C)c3nc(N)[nH]c(=O)c3c2=O)cc(OC)c1OC
InChIInChI=1S/C18H19N5O6/c1-23-16-13(17(26)21-18(19)20-16)14(25)9(22-23)7-10(24)8-5-11(27-2)15(29-4)12(6-8)28-3/h5-6H,7H2,1-4H3,(H3,19,20,21,26)
InChIKeyUOFWUTOJQSCTGX-UHFFFAOYSA-N
XLogP0.05
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

1H-Pyrimido(4,5-c)-1,2-diazepine-3-carboxylic acid, 6,7-dihydro-8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-, methyl ester
CID 135770247
2-amino-7-imino-8-methyl-5-(3,4,5-trimethoxyphenyl)-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135800599
8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-7H-pyrimido[4,5-c]diazepine-3-carboxylic acid
CID 137316004
7-amino-1-methyl-4-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-2H-pyrimido[4,5-c]pyridazine-3,5-dione
CID 12925367
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-3-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione
CID 135735680
7-amino-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione
CID 135735681
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-1-methyl-3-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]-6H-pyrimido[4,5-c]pyridazine-4,5-dione
CID 135737788
Methyl 8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-4,7-dihydropyrimido[4,5-c]diazepine-5-carboxylate
CID 136045448

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-methyl-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-6H-pyrimido[4,5-c]pyridazine-4,5-dione?
The IUPAC name of 7-amino-1-methyl-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-6H-pyrimido[4,5-c]pyridazine-4,5-dione (CID 135735694) is 7-amino-1-methyl-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-6H-pyrimido[4,5-c]pyridazine-4,5-dione.
What is the SMILES notation for 7-amino-1-methyl-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-6H-pyrimido[4,5-c]pyridazine-4,5-dione?
The canonical SMILES for 7-amino-1-methyl-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-6H-pyrimido[4,5-c]pyridazine-4,5-dione is COc1cc(C(=O)Cc2nn(C)c3nc(N)[nH]c(=O)c3c2=O)cc(OC)c1OC.
What is the InChIKey of 7-amino-1-methyl-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-6H-pyrimido[4,5-c]pyridazine-4,5-dione?
The InChIKey is UOFWUTOJQSCTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O6/c1-23-16-13(17(26)21-18(19)20-16)14(25)9(22-23)7-10(24)8-5-11(27-2)15(29-4)12(6-8)28-3/h5-6H,7H2,1-4H3,(H3,19,20,21,26).
What are the key properties of 7-amino-1-methyl-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-6H-pyrimido[4,5-c]pyridazine-4,5-dione?
7-amino-1-methyl-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-6H-pyrimido[4,5-c]pyridazine-4,5-dione has a molecular weight of 401.38 g/mol, XLogP of 0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-methyl-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-6H-pyrimido[4,5-c]pyridazine-4,5-dione is sourced from PubChem (CID 135735694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).