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

C12H8BrF2N3O — CID 136906316

IUPAC2-(2-bromo-3,4-difluorophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(F)c(F)c2Br)nc2c1CNC2
InChIInChI=1S/C12H8BrF2N3O/c13-9-5(1-2-7(14)10(9)15)11-17-8-4-16-3-6(8)12(19)18-11/h1-2,16H,3-4H2,(H,17,18,19)
InChIKeyLVUIYNJLPCIPED-UHFFFAOYSA-N
MW328.12 g/mol
LogP2.08
Rot. Bonds1

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

2-(2-bromo-3,4-difluorophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 136906316) has the molecular formula C12H8BrF2N3O and a molecular weight of 328.12 g/mol. Its IUPAC name is 2-(2-bromo-3,4-difluorophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-bromo-3,4-difluorophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
PubChem CID136906316
Molecular FormulaC12H8BrF2N3O
Molecular Weight328.12 g/mol
Exact Mass326.98
IUPAC Name2-(2-bromo-3,4-difluorophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(F)c(F)c2Br)nc2c1CNC2
InChIInChI=1S/C12H8BrF2N3O/c13-9-5(1-2-7(14)10(9)15)11-17-8-4-16-3-6(8)12(19)18-11/h1-2,16H,3-4H2,(H,17,18,19)
InChIKeyLVUIYNJLPCIPED-UHFFFAOYSA-N
XLogP2.08
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.12
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-3,4-difluorophenyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one
CID 136920021
2-(3-fluoro-4-methylphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136992287
2-(4-fluoro-3-methoxyphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136889800
2-(4-propan-2-ylphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941403
2-(4-methylsulfanylphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136673908
2-thiophen-3-yl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941342
2-(1-benzofuran-3-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941244
2-(furan-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941277
2-(3,5-dibromo-2-pyridinyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941453
2-(5-methylpyrimidin-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136992308
2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941610
2-(1,3-thiazol-5-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941241

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3,4-difluorophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(2-bromo-3,4-difluorophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (CID 136906316) is 2-(2-bromo-3,4-difluorophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-bromo-3,4-difluorophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-bromo-3,4-difluorophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(F)c(F)c2Br)nc2c1CNC2.
What is the InChIKey of 2-(2-bromo-3,4-difluorophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is LVUIYNJLPCIPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF2N3O/c13-9-5(1-2-7(14)10(9)15)11-17-8-4-16-3-6(8)12(19)18-11/h1-2,16H,3-4H2,(H,17,18,19).
What are the key properties of 2-(2-bromo-3,4-difluorophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
2-(2-bromo-3,4-difluorophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 328.12 g/mol, XLogP of 2.08, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3,4-difluorophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136906316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).