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

C15H13N5O4 — CID 135737787

IUPAC7-amino-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione
SMILESCn1nc(CC(=O)c2cccc(O)c2)c(=O)c2c(=O)[nH]c(N)nc21
InChIInChI=1S/C15H13N5O4/c1-20-13-11(14(24)18-15(16)17-13)12(23)9(19-20)6-10(22)7-3-2-4-8(21)5-7/h2-5,21H,6H2,1H3,(H3,16,17,18,24)
InChIKeyHWSFZTWQGPLVSC-UHFFFAOYSA-N
MW327.30 g/mol
LogP-0.27
Rot. Bonds3

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

7-amino-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione (PubChem CID 135737787) has the molecular formula C15H13N5O4 and a molecular weight of 327.30 g/mol. Its IUPAC name is 7-amino-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione.

Molecular Properties

Compound Name7-amino-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione
PubChem CID135737787
Molecular FormulaC15H13N5O4
Molecular Weight327.30 g/mol
Exact Mass327.10
IUPAC Name7-amino-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione
SMILESCn1nc(CC(=O)c2cccc(O)c2)c(=O)c2c(=O)[nH]c(N)nc21
InChIInChI=1S/C15H13N5O4/c1-20-13-11(14(24)18-15(16)17-13)12(23)9(19-20)6-10(22)7-3-2-4-8(21)5-7/h2-5,21H,6H2,1H3,(H3,16,17,18,24)
InChIKeyHWSFZTWQGPLVSC-UHFFFAOYSA-N
XLogP-0.27
TPSA143.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

7-Amino-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1,6-dihydropyrimido[4,5-c]pyridazine-4,5-dione
CID 135735682
7-amino-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione
CID 135735692
methyl 8-amino-5-(3-hydroxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate
CID 135800593
7-amino-3-(3-hydroxybenzoyl)-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione
CID 136446678

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione?
The IUPAC name of 7-amino-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione (CID 135737787) is 7-amino-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione.
What is the SMILES notation for 7-amino-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione?
The canonical SMILES for 7-amino-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione is Cn1nc(CC(=O)c2cccc(O)c2)c(=O)c2c(=O)[nH]c(N)nc21.
What is the InChIKey of 7-amino-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione?
The InChIKey is HWSFZTWQGPLVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O4/c1-20-13-11(14(24)18-15(16)17-13)12(23)9(19-20)6-10(22)7-3-2-4-8(21)5-7/h2-5,21H,6H2,1H3,(H3,16,17,18,24).
What are the key properties of 7-amino-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione?
7-amino-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione has a molecular weight of 327.30 g/mol, XLogP of -0.27, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione is sourced from PubChem (CID 135737787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).