2-[(4-chlorophenyl)methyl]-4-(2-methylpyrimidin-5-yl)phthalazin-1-one

C20H15ClN4O — CID 146653419

IUPAC2-[(4-chlorophenyl)methyl]-4-(2-methylpyrimidin-5-yl)phthalazin-1-one
SMILESCc1ncc(-c2nn(Cc3ccc(Cl)cc3)c(=O)c3ccccc23)cn1
InChIInChI=1S/C20H15ClN4O/c1-13-22-10-15(11-23-13)19-17-4-2-3-5-18(17)20(26)25(24-19)12-14-6-8-16(21)9-7-14/h2-11H,12H2,1H3
InChIKeyVFCUICMHERVQIO-UHFFFAOYSA-N
MW362.82 g/mol
LogP3.86
Rot. Bonds3

About 2-[(4-chlorophenyl)methyl]-4-(2-methylpyrimidin-5-yl)phthalazin-1-one

2-[(4-chlorophenyl)methyl]-4-(2-methylpyrimidin-5-yl)phthalazin-1-one (PubChem CID 146653419) has the molecular formula C20H15ClN4O and a molecular weight of 362.82 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-4-(2-methylpyrimidin-5-yl)phthalazin-1-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-4-(2-methylpyrimidin-5-yl)phthalazin-1-one
PubChem CID146653419
Molecular FormulaC20H15ClN4O
Molecular Weight362.82 g/mol
Exact Mass362.09
IUPAC Name2-[(4-chlorophenyl)methyl]-4-(2-methylpyrimidin-5-yl)phthalazin-1-one
SMILESCc1ncc(-c2nn(Cc3ccc(Cl)cc3)c(=O)c3ccccc23)cn1
InChIInChI=1S/C20H15ClN4O/c1-13-22-10-15(11-23-13)19-17-4-2-3-5-18(17)20(26)25(24-19)12-14-6-8-16(21)9-7-14/h2-11H,12H2,1H3
InChIKeyVFCUICMHERVQIO-UHFFFAOYSA-N
XLogP3.86
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-4-(2-methylpyrimidin-5-yl)phthalazin-1-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-4-(2-methylpyrimidin-5-yl)phthalazin-1-one (CID 146653419) is 2-[(4-chlorophenyl)methyl]-4-(2-methylpyrimidin-5-yl)phthalazin-1-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-4-(2-methylpyrimidin-5-yl)phthalazin-1-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-4-(2-methylpyrimidin-5-yl)phthalazin-1-one is Cc1ncc(-c2nn(Cc3ccc(Cl)cc3)c(=O)c3ccccc23)cn1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-4-(2-methylpyrimidin-5-yl)phthalazin-1-one?
The InChIKey is VFCUICMHERVQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O/c1-13-22-10-15(11-23-13)19-17-4-2-3-5-18(17)20(26)25(24-19)12-14-6-8-16(21)9-7-14/h2-11H,12H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-4-(2-methylpyrimidin-5-yl)phthalazin-1-one?
2-[(4-chlorophenyl)methyl]-4-(2-methylpyrimidin-5-yl)phthalazin-1-one has a molecular weight of 362.82 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-4-(2-methylpyrimidin-5-yl)phthalazin-1-one is sourced from PubChem (CID 146653419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).