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

C16H17N5O4 — CID 135735684

IUPAC7-amino-3-[(3,4-dimethoxyphenyl)methyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione
SMILESCOc1ccc(Cc2nn(C)c3nc(N)[nH]c(=O)c3c2=O)cc1OC
InChIInChI=1S/C16H17N5O4/c1-21-14-12(15(23)19-16(17)18-14)13(22)9(20-21)6-8-4-5-10(24-2)11(7-8)25-3/h4-5,7H,6H2,1-3H3,(H3,17,18,19,23)
InChIKeyJAUQVEHUCGPZMU-UHFFFAOYSA-N
MW343.34 g/mol
LogP0.21
Rot. Bonds4

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

7-amino-3-[(3,4-dimethoxyphenyl)methyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione (PubChem CID 135735684) has the molecular formula C16H17N5O4 and a molecular weight of 343.34 g/mol. Its IUPAC name is 7-amino-3-[(3,4-dimethoxyphenyl)methyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione.

Molecular Properties

Compound Name7-amino-3-[(3,4-dimethoxyphenyl)methyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione
PubChem CID135735684
Molecular FormulaC16H17N5O4
Molecular Weight343.34 g/mol
Exact Mass343.13
IUPAC Name7-amino-3-[(3,4-dimethoxyphenyl)methyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione
SMILESCOc1ccc(Cc2nn(C)c3nc(N)[nH]c(=O)c3c2=O)cc1OC
InChIInChI=1S/C16H17N5O4/c1-21-14-12(15(23)19-16(17)18-14)13(22)9(20-21)6-8-4-5-10(24-2)11(7-8)25-3/h4-5,7H,6H2,1-3H3,(H3,17,18,19,23)
InChIKeyJAUQVEHUCGPZMU-UHFFFAOYSA-N
XLogP0.21
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-amino-5-[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]-3H,4H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 135511602
3-[(2E)-2-butylidenehydrazinyl]-6-(3,4-dimethoxybenzyl)-1,2,4-triazin-5(2H)-one
CID 135400233
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135484238
6-benzyl-3-[(2E)-2-(3,4-dimethoxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135526872
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-heptylidenehydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135526886
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(3,4-dimethoxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135421191
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(4-methoxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135421222
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-5-(4-methoxy-3-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 138505634
2-Amino-5-(3-ethoxy-4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 138505639
2-Amino-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 138505644
2-Amino-5-(3,4-diethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 138505646

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-[(3,4-dimethoxyphenyl)methyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione?
The IUPAC name of 7-amino-3-[(3,4-dimethoxyphenyl)methyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione (CID 135735684) is 7-amino-3-[(3,4-dimethoxyphenyl)methyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione.
What is the SMILES notation for 7-amino-3-[(3,4-dimethoxyphenyl)methyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione?
The canonical SMILES for 7-amino-3-[(3,4-dimethoxyphenyl)methyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione is COc1ccc(Cc2nn(C)c3nc(N)[nH]c(=O)c3c2=O)cc1OC.
What is the InChIKey of 7-amino-3-[(3,4-dimethoxyphenyl)methyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione?
The InChIKey is JAUQVEHUCGPZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4/c1-21-14-12(15(23)19-16(17)18-14)13(22)9(20-21)6-8-4-5-10(24-2)11(7-8)25-3/h4-5,7H,6H2,1-3H3,(H3,17,18,19,23).
What are the key properties of 7-amino-3-[(3,4-dimethoxyphenyl)methyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione?
7-amino-3-[(3,4-dimethoxyphenyl)methyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione has a molecular weight of 343.34 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-[(3,4-dimethoxyphenyl)methyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione is sourced from PubChem (CID 135735684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).