6-(5-methoxy-2-methylphenyl)-2-pyrimidin-2-yl-5,6,7,8-tetrahydrophthalazin-1-one

C20H20N4O2 — CID 138488229

IUPAC6-(5-methoxy-2-methylphenyl)-2-pyrimidin-2-yl-5,6,7,8-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C)c(C2CCc3c(cnn(-c4ncccn4)c3=O)C2)c1
InChIInChI=1S/C20H20N4O2/c1-13-4-6-16(26-2)11-18(13)14-5-7-17-15(10-14)12-23-24(19(17)25)20-21-8-3-9-22-20/h3-4,6,8-9,11-12,14H,5,7,10H2,1-2H3
InChIKeyHGORVKOIZOQNCP-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.61
Rot. Bonds3

About 6-(5-methoxy-2-methylphenyl)-2-pyrimidin-2-yl-5,6,7,8-tetrahydrophthalazin-1-one

6-(5-methoxy-2-methylphenyl)-2-pyrimidin-2-yl-5,6,7,8-tetrahydrophthalazin-1-one (PubChem CID 138488229) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 6-(5-methoxy-2-methylphenyl)-2-pyrimidin-2-yl-5,6,7,8-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name6-(5-methoxy-2-methylphenyl)-2-pyrimidin-2-yl-5,6,7,8-tetrahydrophthalazin-1-one
PubChem CID138488229
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name6-(5-methoxy-2-methylphenyl)-2-pyrimidin-2-yl-5,6,7,8-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C)c(C2CCc3c(cnn(-c4ncccn4)c3=O)C2)c1
InChIInChI=1S/C20H20N4O2/c1-13-4-6-16(26-2)11-18(13)14-5-7-17-15(10-14)12-23-24(19(17)25)20-21-8-3-9-22-20/h3-4,6,8-9,11-12,14H,5,7,10H2,1-2H3
InChIKeyHGORVKOIZOQNCP-UHFFFAOYSA-N
XLogP2.61
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(5-methoxy-2-methylphenyl)-2-pyrimidin-2-yl-5,6,7,8-tetrahydrophthalazin-1-one?
The IUPAC name of 6-(5-methoxy-2-methylphenyl)-2-pyrimidin-2-yl-5,6,7,8-tetrahydrophthalazin-1-one (CID 138488229) is 6-(5-methoxy-2-methylphenyl)-2-pyrimidin-2-yl-5,6,7,8-tetrahydrophthalazin-1-one.
What is the SMILES notation for 6-(5-methoxy-2-methylphenyl)-2-pyrimidin-2-yl-5,6,7,8-tetrahydrophthalazin-1-one?
The canonical SMILES for 6-(5-methoxy-2-methylphenyl)-2-pyrimidin-2-yl-5,6,7,8-tetrahydrophthalazin-1-one is COc1ccc(C)c(C2CCc3c(cnn(-c4ncccn4)c3=O)C2)c1.
What is the InChIKey of 6-(5-methoxy-2-methylphenyl)-2-pyrimidin-2-yl-5,6,7,8-tetrahydrophthalazin-1-one?
The InChIKey is HGORVKOIZOQNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-13-4-6-16(26-2)11-18(13)14-5-7-17-15(10-14)12-23-24(19(17)25)20-21-8-3-9-22-20/h3-4,6,8-9,11-12,14H,5,7,10H2,1-2H3.
What are the key properties of 6-(5-methoxy-2-methylphenyl)-2-pyrimidin-2-yl-5,6,7,8-tetrahydrophthalazin-1-one?
6-(5-methoxy-2-methylphenyl)-2-pyrimidin-2-yl-5,6,7,8-tetrahydrophthalazin-1-one has a molecular weight of 348.41 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methoxy-2-methylphenyl)-2-pyrimidin-2-yl-5,6,7,8-tetrahydrophthalazin-1-one is sourced from PubChem (CID 138488229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).