2-(7-amino-1-methyl-4,5-dioxo-6H-pyrimido[4,5-c]pyridazin-3-yl)-3-(3,4,5-trimethoxyphenyl)propanenitrile

C19H20N6O5 — CID 135735679

IUPAC2-(7-amino-1-methyl-4,5-dioxo-6H-pyrimido[4,5-c]pyridazin-3-yl)-3-(3,4,5-trimethoxyphenyl)propanenitrile
SMILESCOc1cc(CC(C#N)c2nn(C)c3nc(N)[nH]c(=O)c3c2=O)cc(OC)c1OC
InChIInChI=1S/C19H20N6O5/c1-25-17-13(18(27)23-19(21)22-17)15(26)14(24-25)10(8-20)5-9-6-11(28-2)16(30-4)12(7-9)29-3/h6-7,10H,5H2,1-4H3,(H3,21,22,23,27)
InChIKeyQWIGIULIWQYMLS-UHFFFAOYSA-N
MW412.41 g/mol
LogP0.47
Rot. Bonds6

About 2-(7-amino-1-methyl-4,5-dioxo-6H-pyrimido[4,5-c]pyridazin-3-yl)-3-(3,4,5-trimethoxyphenyl)propanenitrile

2-(7-amino-1-methyl-4,5-dioxo-6H-pyrimido[4,5-c]pyridazin-3-yl)-3-(3,4,5-trimethoxyphenyl)propanenitrile (PubChem CID 135735679) has the molecular formula C19H20N6O5 and a molecular weight of 412.41 g/mol. Its IUPAC name is 2-(7-amino-1-methyl-4,5-dioxo-6H-pyrimido[4,5-c]pyridazin-3-yl)-3-(3,4,5-trimethoxyphenyl)propanenitrile.

Molecular Properties

Compound Name2-(7-amino-1-methyl-4,5-dioxo-6H-pyrimido[4,5-c]pyridazin-3-yl)-3-(3,4,5-trimethoxyphenyl)propanenitrile
PubChem CID135735679
Molecular FormulaC19H20N6O5
Molecular Weight412.41 g/mol
Exact Mass412.15
IUPAC Name2-(7-amino-1-methyl-4,5-dioxo-6H-pyrimido[4,5-c]pyridazin-3-yl)-3-(3,4,5-trimethoxyphenyl)propanenitrile
SMILESCOc1cc(CC(C#N)c2nn(C)c3nc(N)[nH]c(=O)c3c2=O)cc(OC)c1OC
InChIInChI=1S/C19H20N6O5/c1-25-17-13(18(27)23-19(21)22-17)15(26)14(24-25)10(8-20)5-9-6-11(28-2)16(30-4)12(7-9)29-3/h6-7,10H,5H2,1-4H3,(H3,21,22,23,27)
InChIKeyQWIGIULIWQYMLS-UHFFFAOYSA-N
XLogP0.47
TPSA158.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-(7-amino-1-methyl-4,5-dioxo-6H-pyrimido[4,5-c]pyridazin-3-yl)-3-(3,4,5-trimethoxyphenyl)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(7-amino-1-methyl-4,5-dioxo-6H-pyrimido[4,5-c]pyridazin-3-yl)-3-(3,4,5-trimethoxyphenyl)propanenitrile?
The IUPAC name of 2-(7-amino-1-methyl-4,5-dioxo-6H-pyrimido[4,5-c]pyridazin-3-yl)-3-(3,4,5-trimethoxyphenyl)propanenitrile (CID 135735679) is 2-(7-amino-1-methyl-4,5-dioxo-6H-pyrimido[4,5-c]pyridazin-3-yl)-3-(3,4,5-trimethoxyphenyl)propanenitrile.
What is the SMILES notation for 2-(7-amino-1-methyl-4,5-dioxo-6H-pyrimido[4,5-c]pyridazin-3-yl)-3-(3,4,5-trimethoxyphenyl)propanenitrile?
The canonical SMILES for 2-(7-amino-1-methyl-4,5-dioxo-6H-pyrimido[4,5-c]pyridazin-3-yl)-3-(3,4,5-trimethoxyphenyl)propanenitrile is COc1cc(CC(C#N)c2nn(C)c3nc(N)[nH]c(=O)c3c2=O)cc(OC)c1OC.
What is the InChIKey of 2-(7-amino-1-methyl-4,5-dioxo-6H-pyrimido[4,5-c]pyridazin-3-yl)-3-(3,4,5-trimethoxyphenyl)propanenitrile?
The InChIKey is QWIGIULIWQYMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O5/c1-25-17-13(18(27)23-19(21)22-17)15(26)14(24-25)10(8-20)5-9-6-11(28-2)16(30-4)12(7-9)29-3/h6-7,10H,5H2,1-4H3,(H3,21,22,23,27).
What are the key properties of 2-(7-amino-1-methyl-4,5-dioxo-6H-pyrimido[4,5-c]pyridazin-3-yl)-3-(3,4,5-trimethoxyphenyl)propanenitrile?
2-(7-amino-1-methyl-4,5-dioxo-6H-pyrimido[4,5-c]pyridazin-3-yl)-3-(3,4,5-trimethoxyphenyl)propanenitrile has a molecular weight of 412.41 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-amino-1-methyl-4,5-dioxo-6H-pyrimido[4,5-c]pyridazin-3-yl)-3-(3,4,5-trimethoxyphenyl)propanenitrile is sourced from PubChem (CID 135735679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).