5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]pyrimidine-2-carbonitrile

C20H12ClN5O — CID 146653412

IUPAC5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]pyrimidine-2-carbonitrile
SMILESN#Cc1ncc(-c2nn(Cc3ccc(Cl)cc3)c(=O)c3ccccc23)cn1
InChIInChI=1S/C20H12ClN5O/c21-15-7-5-13(6-8-15)12-26-20(27)17-4-2-1-3-16(17)19(25-26)14-10-23-18(9-22)24-11-14/h1-8,10-11H,12H2
InChIKeyAFCBZMMHFKPYPE-UHFFFAOYSA-N
MW373.80 g/mol
LogP3.43
Rot. Bonds3

About 5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]pyrimidine-2-carbonitrile

5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]pyrimidine-2-carbonitrile (PubChem CID 146653412) has the molecular formula C20H12ClN5O and a molecular weight of 373.80 g/mol. Its IUPAC name is 5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]pyrimidine-2-carbonitrile
PubChem CID146653412
Molecular FormulaC20H12ClN5O
Molecular Weight373.80 g/mol
Exact Mass373.07
IUPAC Name5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]pyrimidine-2-carbonitrile
SMILESN#Cc1ncc(-c2nn(Cc3ccc(Cl)cc3)c(=O)c3ccccc23)cn1
InChIInChI=1S/C20H12ClN5O/c21-15-7-5-13(6-8-15)12-26-20(27)17-4-2-1-3-16(17)19(25-26)14-10-23-18(9-22)24-11-14/h1-8,10-11H,12H2
InChIKeyAFCBZMMHFKPYPE-UHFFFAOYSA-N
XLogP3.43
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]pyrimidine-2-carbonitrile?
The IUPAC name of 5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]pyrimidine-2-carbonitrile (CID 146653412) is 5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]pyrimidine-2-carbonitrile?
The canonical SMILES for 5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]pyrimidine-2-carbonitrile is N#Cc1ncc(-c2nn(Cc3ccc(Cl)cc3)c(=O)c3ccccc23)cn1.
What is the InChIKey of 5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]pyrimidine-2-carbonitrile?
The InChIKey is AFCBZMMHFKPYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN5O/c21-15-7-5-13(6-8-15)12-26-20(27)17-4-2-1-3-16(17)19(25-26)14-10-23-18(9-22)24-11-14/h1-8,10-11H,12H2.
What are the key properties of 5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]pyrimidine-2-carbonitrile?
5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]pyrimidine-2-carbonitrile has a molecular weight of 373.80 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 146653412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).