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

C18H11ClF2N4O — CID 118341326

IUPAC4-(4-chloroanilino)-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)nc(Nc3ccc(Cl)cc3)c21
InChIInChI=1S/C18H11ClF2N4O/c19-9-4-6-10(7-5-9)23-17-15-13(8-22-18(15)26)24-16(25-17)14-11(20)2-1-3-12(14)21/h1-7H,8H2,(H,22,26)(H,23,24,25)
InChIKeyFATBHZYRRKRDGI-UHFFFAOYSA-N
MW372.76 g/mol
LogP4.06
Rot. Bonds3

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

4-(4-chloroanilino)-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 118341326) has the molecular formula C18H11ClF2N4O and a molecular weight of 372.76 g/mol. Its IUPAC name is 4-(4-chloroanilino)-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-(4-chloroanilino)-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID118341326
Molecular FormulaC18H11ClF2N4O
Molecular Weight372.76 g/mol
Exact Mass372.06
IUPAC Name4-(4-chloroanilino)-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)nc(Nc3ccc(Cl)cc3)c21
InChIInChI=1S/C18H11ClF2N4O/c19-9-4-6-10(7-5-9)23-17-15-13(8-22-18(15)26)24-16(25-17)14-11(20)2-1-3-12(14)21/h1-7H,8H2,(H,22,26)(H,23,24,25)
InChIKeyFATBHZYRRKRDGI-UHFFFAOYSA-N
XLogP4.06
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.76
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloroanilino)-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 4-(4-chloroanilino)-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 118341326) is 4-(4-chloroanilino)-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 4-(4-chloroanilino)-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 4-(4-chloroanilino)-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is O=C1NCc2nc(-c3c(F)cccc3F)nc(Nc3ccc(Cl)cc3)c21.
What is the InChIKey of 4-(4-chloroanilino)-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is FATBHZYRRKRDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF2N4O/c19-9-4-6-10(7-5-9)23-17-15-13(8-22-18(15)26)24-16(25-17)14-11(20)2-1-3-12(14)21/h1-7H,8H2,(H,22,26)(H,23,24,25).
What are the key properties of 4-(4-chloroanilino)-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
4-(4-chloroanilino)-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 372.76 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloroanilino)-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 118341326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).