7-amino-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione

C14H11N5O4 — CID 135735682

IUPAC7-amino-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione
SMILESNc1nc2[nH]nc(CC(=O)c3cccc(O)c3)c(=O)c2c(=O)[nH]1
InChIInChI=1S/C14H11N5O4/c15-14-16-12-10(13(23)17-14)11(22)8(18-19-12)5-9(21)6-2-1-3-7(20)4-6/h1-4,20H,5H2,(H4,15,16,17,19,22,23)
InChIKeyZCMJQVYHJDPUIV-UHFFFAOYSA-N
MW313.27 g/mol
LogP-0.28
Rot. Bonds3

About 7-amino-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione

7-amino-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione (PubChem CID 135735682) has the molecular formula C14H11N5O4 and a molecular weight of 313.27 g/mol. Its IUPAC name is 7-amino-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione.

Molecular Properties

Compound Name7-amino-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione
PubChem CID135735682
Molecular FormulaC14H11N5O4
Molecular Weight313.27 g/mol
Exact Mass313.08
IUPAC Name7-amino-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione
SMILESNc1nc2[nH]nc(CC(=O)c3cccc(O)c3)c(=O)c2c(=O)[nH]1
InChIInChI=1S/C14H11N5O4/c15-14-16-12-10(13(23)17-14)11(22)8(18-19-12)5-9(21)6-2-1-3-7(20)4-6/h1-4,20H,5H2,(H4,15,16,17,19,22,23)
InChIKeyZCMJQVYHJDPUIV-UHFFFAOYSA-N
XLogP-0.28
TPSA154.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 7-amino-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione 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 7-amino-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione?
The IUPAC name of 7-amino-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione (CID 135735682) is 7-amino-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione.
What is the SMILES notation for 7-amino-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione?
The canonical SMILES for 7-amino-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione is Nc1nc2[nH]nc(CC(=O)c3cccc(O)c3)c(=O)c2c(=O)[nH]1.
What is the InChIKey of 7-amino-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione?
The InChIKey is ZCMJQVYHJDPUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O4/c15-14-16-12-10(13(23)17-14)11(22)8(18-19-12)5-9(21)6-2-1-3-7(20)4-6/h1-4,20H,5H2,(H4,15,16,17,19,22,23).
What are the key properties of 7-amino-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione?
7-amino-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione has a molecular weight of 313.27 g/mol, XLogP of -0.28, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione is sourced from PubChem (CID 135735682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).