4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

C19H12ClF2N3O — CID 149323256

IUPAC4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)nc(Cc3ccc(Cl)cc3)c21
InChIInChI=1S/C19H12ClF2N3O/c20-11-6-4-10(5-7-11)8-14-17-15(9-23-19(17)26)25-18(24-14)16-12(21)2-1-3-13(16)22/h1-7H,8-9H2,(H,23,26)
InChIKeyYAWLQDXECHUHMT-UHFFFAOYSA-N
MW371.77 g/mol
LogP3.91
Rot. Bonds3

About 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 149323256) has the molecular formula C19H12ClF2N3O and a molecular weight of 371.77 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID149323256
Molecular FormulaC19H12ClF2N3O
Molecular Weight371.77 g/mol
Exact Mass371.06
IUPAC Name4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)nc(Cc3ccc(Cl)cc3)c21
InChIInChI=1S/C19H12ClF2N3O/c20-11-6-4-10(5-7-11)8-14-17-15(9-23-19(17)26)25-18(24-14)16-12(21)2-1-3-13(16)22/h1-7H,8-9H2,(H,23,26)
InChIKeyYAWLQDXECHUHMT-UHFFFAOYSA-N
XLogP3.91
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.77
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 149323256) is 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is O=C1NCc2nc(-c3c(F)cccc3F)nc(Cc3ccc(Cl)cc3)c21.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is YAWLQDXECHUHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF2N3O/c20-11-6-4-10(5-7-11)8-14-17-15(9-23-19(17)26)25-18(24-14)16-12(21)2-1-3-13(16)22/h1-7H,8-9H2,(H,23,26).
What are the key properties of 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 371.77 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 149323256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).