[4-[(4,8-dioxo-5-phenyl-3H-pyrimido[4,5-d]pyridazin-7-yl)methyl]phenyl]methyl acetate

C22H18N4O4 — CID 162624540

IUPAC[4-[(4,8-dioxo-5-phenyl-3H-pyrimido[4,5-d]pyridazin-7-yl)methyl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(Cn2nc(-c3ccccc3)c3c(=O)[nH]cnc3c2=O)cc1
InChIInChI=1S/C22H18N4O4/c1-14(27)30-12-16-9-7-15(8-10-16)11-26-22(29)20-18(21(28)24-13-23-20)19(25-26)17-5-3-2-4-6-17/h2-10,13H,11-12H2,1H3,(H,23,24,28)
InChIKeyOIHIFXJMSURRQW-UHFFFAOYSA-N
MW402.41 g/mol
LogP2.26
Rot. Bonds5

About [4-[(4,8-dioxo-5-phenyl-3H-pyrimido[4,5-d]pyridazin-7-yl)methyl]phenyl]methyl acetate

[4-[(4,8-dioxo-5-phenyl-3H-pyrimido[4,5-d]pyridazin-7-yl)methyl]phenyl]methyl acetate (PubChem CID 162624540) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is [4-[(4,8-dioxo-5-phenyl-3H-pyrimido[4,5-d]pyridazin-7-yl)methyl]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[(4,8-dioxo-5-phenyl-3H-pyrimido[4,5-d]pyridazin-7-yl)methyl]phenyl]methyl acetate
PubChem CID162624540
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name[4-[(4,8-dioxo-5-phenyl-3H-pyrimido[4,5-d]pyridazin-7-yl)methyl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(Cn2nc(-c3ccccc3)c3c(=O)[nH]cnc3c2=O)cc1
InChIInChI=1S/C22H18N4O4/c1-14(27)30-12-16-9-7-15(8-10-16)11-26-22(29)20-18(21(28)24-13-23-20)19(25-26)17-5-3-2-4-6-17/h2-10,13H,11-12H2,1H3,(H,23,24,28)
InChIKeyOIHIFXJMSURRQW-UHFFFAOYSA-N
XLogP2.26
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[(4,8-dioxo-5-phenyl-3H-pyrimido[4,5-d]pyridazin-7-yl)methyl]phenyl]methyl acetate?
The IUPAC name of [4-[(4,8-dioxo-5-phenyl-3H-pyrimido[4,5-d]pyridazin-7-yl)methyl]phenyl]methyl acetate (CID 162624540) is [4-[(4,8-dioxo-5-phenyl-3H-pyrimido[4,5-d]pyridazin-7-yl)methyl]phenyl]methyl acetate.
What is the SMILES notation for [4-[(4,8-dioxo-5-phenyl-3H-pyrimido[4,5-d]pyridazin-7-yl)methyl]phenyl]methyl acetate?
The canonical SMILES for [4-[(4,8-dioxo-5-phenyl-3H-pyrimido[4,5-d]pyridazin-7-yl)methyl]phenyl]methyl acetate is CC(=O)OCc1ccc(Cn2nc(-c3ccccc3)c3c(=O)[nH]cnc3c2=O)cc1.
What is the InChIKey of [4-[(4,8-dioxo-5-phenyl-3H-pyrimido[4,5-d]pyridazin-7-yl)methyl]phenyl]methyl acetate?
The InChIKey is OIHIFXJMSURRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-14(27)30-12-16-9-7-15(8-10-16)11-26-22(29)20-18(21(28)24-13-23-20)19(25-26)17-5-3-2-4-6-17/h2-10,13H,11-12H2,1H3,(H,23,24,28).
What are the key properties of [4-[(4,8-dioxo-5-phenyl-3H-pyrimido[4,5-d]pyridazin-7-yl)methyl]phenyl]methyl acetate?
[4-[(4,8-dioxo-5-phenyl-3H-pyrimido[4,5-d]pyridazin-7-yl)methyl]phenyl]methyl acetate has a molecular weight of 402.41 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4,8-dioxo-5-phenyl-3H-pyrimido[4,5-d]pyridazin-7-yl)methyl]phenyl]methyl acetate is sourced from PubChem (CID 162624540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).