8-(4,6-dimethoxypyrimidin-2-yl)sulfinyl-4-methyl-2-phenylphthalazin-1-one

C21H18N4O4S — CID 67267965

IUPAC8-(4,6-dimethoxypyrimidin-2-yl)sulfinyl-4-methyl-2-phenylphthalazin-1-one
SMILESCOc1cc(OC)nc(S(=O)c2cccc3c(C)nn(-c4ccccc4)c(=O)c23)n1
InChIInChI=1S/C21H18N4O4S/c1-13-15-10-7-11-16(30(27)21-22-17(28-2)12-18(23-21)29-3)19(15)20(26)25(24-13)14-8-5-4-6-9-14/h4-12H,1-3H3
InChIKeyFJDMOHXTFKEGFZ-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.67
Rot. Bonds5

About 8-(4,6-dimethoxypyrimidin-2-yl)sulfinyl-4-methyl-2-phenylphthalazin-1-one

8-(4,6-dimethoxypyrimidin-2-yl)sulfinyl-4-methyl-2-phenylphthalazin-1-one (PubChem CID 67267965) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 8-(4,6-dimethoxypyrimidin-2-yl)sulfinyl-4-methyl-2-phenylphthalazin-1-one.

Molecular Properties

Compound Name8-(4,6-dimethoxypyrimidin-2-yl)sulfinyl-4-methyl-2-phenylphthalazin-1-one
PubChem CID67267965
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Name8-(4,6-dimethoxypyrimidin-2-yl)sulfinyl-4-methyl-2-phenylphthalazin-1-one
SMILESCOc1cc(OC)nc(S(=O)c2cccc3c(C)nn(-c4ccccc4)c(=O)c23)n1
InChIInChI=1S/C21H18N4O4S/c1-13-15-10-7-11-16(30(27)21-22-17(28-2)12-18(23-21)29-3)19(15)20(26)25(24-13)14-8-5-4-6-9-14/h4-12H,1-3H3
InChIKeyFJDMOHXTFKEGFZ-UHFFFAOYSA-N
XLogP2.67
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(4,6-dimethoxypyrimidin-2-yl)sulfinyl-4-methyl-2-phenylphthalazin-1-one?
The IUPAC name of 8-(4,6-dimethoxypyrimidin-2-yl)sulfinyl-4-methyl-2-phenylphthalazin-1-one (CID 67267965) is 8-(4,6-dimethoxypyrimidin-2-yl)sulfinyl-4-methyl-2-phenylphthalazin-1-one.
What is the SMILES notation for 8-(4,6-dimethoxypyrimidin-2-yl)sulfinyl-4-methyl-2-phenylphthalazin-1-one?
The canonical SMILES for 8-(4,6-dimethoxypyrimidin-2-yl)sulfinyl-4-methyl-2-phenylphthalazin-1-one is COc1cc(OC)nc(S(=O)c2cccc3c(C)nn(-c4ccccc4)c(=O)c23)n1.
What is the InChIKey of 8-(4,6-dimethoxypyrimidin-2-yl)sulfinyl-4-methyl-2-phenylphthalazin-1-one?
The InChIKey is FJDMOHXTFKEGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-13-15-10-7-11-16(30(27)21-22-17(28-2)12-18(23-21)29-3)19(15)20(26)25(24-13)14-8-5-4-6-9-14/h4-12H,1-3H3.
What are the key properties of 8-(4,6-dimethoxypyrimidin-2-yl)sulfinyl-4-methyl-2-phenylphthalazin-1-one?
8-(4,6-dimethoxypyrimidin-2-yl)sulfinyl-4-methyl-2-phenylphthalazin-1-one has a molecular weight of 422.47 g/mol, XLogP of 2.67, 5 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)sulfinyl-4-methyl-2-phenylphthalazin-1-one is sourced from PubChem (CID 67267965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).