4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]benzoic acid

C20H13F2N3O3 — CID 147807966

IUPAC4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C20H13F2N3O3/c21-12-2-1-3-13(22)16(12)18-24-14(17-15(25-18)9-23-19(17)26)8-10-4-6-11(7-5-10)20(27)28/h1-7H,8-9H2,(H,23,26)(H,27,28)
InChIKeyHMUNFBQJZNYGDW-UHFFFAOYSA-N
MW381.34 g/mol
LogP2.95
Rot. Bonds4

About 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]benzoic acid

4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]benzoic acid (PubChem CID 147807966) has the molecular formula C20H13F2N3O3 and a molecular weight of 381.34 g/mol. Its IUPAC name is 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]benzoic acid
PubChem CID147807966
Molecular FormulaC20H13F2N3O3
Molecular Weight381.34 g/mol
Exact Mass381.09
IUPAC Name4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C20H13F2N3O3/c21-12-2-1-3-13(22)16(12)18-24-14(17-15(25-18)9-23-19(17)26)8-10-4-6-11(7-5-10)20(27)28/h1-7H,8-9H2,(H,23,26)(H,27,28)
InChIKeyHMUNFBQJZNYGDW-UHFFFAOYSA-N
XLogP2.95
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]benzoic acid (CID 147807966) is 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]benzoic acid is O=C(O)c1ccc(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1.
What is the InChIKey of 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]benzoic acid?
The InChIKey is HMUNFBQJZNYGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N3O3/c21-12-2-1-3-13(22)16(12)18-24-14(17-15(25-18)9-23-19(17)26)8-10-4-6-11(7-5-10)20(27)28/h1-7H,8-9H2,(H,23,26)(H,27,28).
What are the key properties of 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]benzoic acid?
4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]benzoic acid has a molecular weight of 381.34 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 147807966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).