8-(4,6-dimethoxypyrimidin-2-yl)oxy-4-methyl-2-[(2-methylphenyl)methyl]phthalazin-1-one

C23H22N4O4 — CID 11994376

IUPAC8-(4,6-dimethoxypyrimidin-2-yl)oxy-4-methyl-2-[(2-methylphenyl)methyl]phthalazin-1-one
SMILESCOc1cc(OC)nc(Oc2cccc3c(C)nn(Cc4ccccc4C)c(=O)c23)n1
InChIInChI=1S/C23H22N4O4/c1-14-8-5-6-9-16(14)13-27-22(28)21-17(15(2)26-27)10-7-11-18(21)31-23-24-19(29-3)12-20(25-23)30-4/h5-12H,13H2,1-4H3
InChIKeyHYKGFACRWRTEPJ-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.66
Rot. Bonds6

About 8-(4,6-dimethoxypyrimidin-2-yl)oxy-4-methyl-2-[(2-methylphenyl)methyl]phthalazin-1-one

8-(4,6-dimethoxypyrimidin-2-yl)oxy-4-methyl-2-[(2-methylphenyl)methyl]phthalazin-1-one (PubChem CID 11994376) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 8-(4,6-dimethoxypyrimidin-2-yl)oxy-4-methyl-2-[(2-methylphenyl)methyl]phthalazin-1-one.

Molecular Properties

Compound Name8-(4,6-dimethoxypyrimidin-2-yl)oxy-4-methyl-2-[(2-methylphenyl)methyl]phthalazin-1-one
PubChem CID11994376
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name8-(4,6-dimethoxypyrimidin-2-yl)oxy-4-methyl-2-[(2-methylphenyl)methyl]phthalazin-1-one
SMILESCOc1cc(OC)nc(Oc2cccc3c(C)nn(Cc4ccccc4C)c(=O)c23)n1
InChIInChI=1S/C23H22N4O4/c1-14-8-5-6-9-16(14)13-27-22(28)21-17(15(2)26-27)10-7-11-18(21)31-23-24-19(29-3)12-20(25-23)30-4/h5-12H,13H2,1-4H3
InChIKeyHYKGFACRWRTEPJ-UHFFFAOYSA-N
XLogP3.66
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

8-(4,6-dimethoxypyrimidin-2-yl)oxy-4-methyl-2-propylphthalazin-1-one
CID 11994378
5-chloro-4-(4-methoxyphenoxy)-6-(4-methoxyphenyl)-2-[(2-methylphenyl)methyl]pyridazin-3-one
CID 50904471
8-(4,6-dimethoxypyrimidin-2-yl)sulfinyl-4-methyl-2-phenylphthalazin-1-one
CID 67267965
[2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]phenyl]methanol
CID 54218781
N-[(E)-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-methylphenyl]methylideneamino]-2-phenylacetamide
CID 6163631
2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]aniline
CID 134106660
2-(4,6-dimethoxypyrimidin-2-yl)oxybenzenecarbothioic S-acid
CID 88600635
3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazolo[5,4-b]pyridine
CID 163564236
2-[2-(dimethoxymethyl)phenoxy]-4,6-dimethoxypyrimidine
CID 19801417
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea
CID 19342404
N-[(2-methoxyphenyl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 51179207
2-benzyl-6-methoxy-4-methylpyridazin-3-one
CID 91168973

Frequently Asked Questions

What is the IUPAC name of 8-(4,6-dimethoxypyrimidin-2-yl)oxy-4-methyl-2-[(2-methylphenyl)methyl]phthalazin-1-one?
The IUPAC name of 8-(4,6-dimethoxypyrimidin-2-yl)oxy-4-methyl-2-[(2-methylphenyl)methyl]phthalazin-1-one (CID 11994376) is 8-(4,6-dimethoxypyrimidin-2-yl)oxy-4-methyl-2-[(2-methylphenyl)methyl]phthalazin-1-one.
What is the SMILES notation for 8-(4,6-dimethoxypyrimidin-2-yl)oxy-4-methyl-2-[(2-methylphenyl)methyl]phthalazin-1-one?
The canonical SMILES for 8-(4,6-dimethoxypyrimidin-2-yl)oxy-4-methyl-2-[(2-methylphenyl)methyl]phthalazin-1-one is COc1cc(OC)nc(Oc2cccc3c(C)nn(Cc4ccccc4C)c(=O)c23)n1.
What is the InChIKey of 8-(4,6-dimethoxypyrimidin-2-yl)oxy-4-methyl-2-[(2-methylphenyl)methyl]phthalazin-1-one?
The InChIKey is HYKGFACRWRTEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-14-8-5-6-9-16(14)13-27-22(28)21-17(15(2)26-27)10-7-11-18(21)31-23-24-19(29-3)12-20(25-23)30-4/h5-12H,13H2,1-4H3.
What are the key properties of 8-(4,6-dimethoxypyrimidin-2-yl)oxy-4-methyl-2-[(2-methylphenyl)methyl]phthalazin-1-one?
8-(4,6-dimethoxypyrimidin-2-yl)oxy-4-methyl-2-[(2-methylphenyl)methyl]phthalazin-1-one has a molecular weight of 418.45 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,6-dimethoxypyrimidin-2-yl)oxy-4-methyl-2-[(2-methylphenyl)methyl]phthalazin-1-one is sourced from PubChem (CID 11994376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).