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

C17H17N5O6 — CID 135735680

IUPAC7-amino-3-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione
SMILESCOc1cc(OC)c(C(=O)Cc2n[nH]c3nc(N)[nH]c(=O)c3c2=O)c(OC)c1
InChIInChI=1S/C17H17N5O6/c1-26-7-4-10(27-2)12(11(5-7)28-3)9(23)6-8-14(24)13-15(22-21-8)19-17(18)20-16(13)25/h4-5H,6H2,1-3H3,(H4,18,19,20,22,24,25)
InChIKeyHNOOJFSJKUQRDP-UHFFFAOYSA-N
MW387.35 g/mol
LogP0.04
Rot. Bonds6

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

7-amino-3-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione (PubChem CID 135735680) has the molecular formula C17H17N5O6 and a molecular weight of 387.35 g/mol. Its IUPAC name is 7-amino-3-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione.

Molecular Properties

Compound Name7-amino-3-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione
PubChem CID135735680
Molecular FormulaC17H17N5O6
Molecular Weight387.35 g/mol
Exact Mass387.12
IUPAC Name7-amino-3-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione
SMILESCOc1cc(OC)c(C(=O)Cc2n[nH]c3nc(N)[nH]c(=O)c3c2=O)c(OC)c1
InChIInChI=1S/C17H17N5O6/c1-26-7-4-10(27-2)12(11(5-7)28-3)9(23)6-8-14(24)13-15(22-21-8)19-17(18)20-16(13)25/h4-5H,6H2,1-3H3,(H4,18,19,20,22,24,25)
InChIKeyHNOOJFSJKUQRDP-UHFFFAOYSA-N
XLogP0.04
TPSA162.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 50.04
H-Bond Donors ≤ 53
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
7-amino-1-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-6H-pyrimido[4,5-c]pyridazine-4,5-dione
CID 135735683
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
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-(2,5-dimethoxyphenyl)-3-oxopropyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione
CID 136462552

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione?
The IUPAC name of 7-amino-3-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione (CID 135735680) is 7-amino-3-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione.
What is the SMILES notation for 7-amino-3-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione?
The canonical SMILES for 7-amino-3-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione is COc1cc(OC)c(C(=O)Cc2n[nH]c3nc(N)[nH]c(=O)c3c2=O)c(OC)c1.
What is the InChIKey of 7-amino-3-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione?
The InChIKey is HNOOJFSJKUQRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O6/c1-26-7-4-10(27-2)12(11(5-7)28-3)9(23)6-8-14(24)13-15(22-21-8)19-17(18)20-16(13)25/h4-5H,6H2,1-3H3,(H4,18,19,20,22,24,25).
What are the key properties of 7-amino-3-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione?
7-amino-3-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione has a molecular weight of 387.35 g/mol, XLogP of 0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione is sourced from PubChem (CID 135735680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).