5,5-dichloro-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-one

C9H9Cl2N3O — CID 162383771

IUPAC5,5-dichloro-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(C)N1C(=O)c2ncncc2C1(Cl)Cl
InChIInChI=1S/C9H9Cl2N3O/c1-5(2)14-8(15)7-6(9(14,10)11)3-12-4-13-7/h3-5H,1-2H3
InChIKeyPTPCZDBLDLUHFL-UHFFFAOYSA-N
MW246.10 g/mol
LogP1.93
Rot. Bonds1

About 5,5-dichloro-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-one

5,5-dichloro-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 162383771) has the molecular formula C9H9Cl2N3O and a molecular weight of 246.10 g/mol. Its IUPAC name is 5,5-dichloro-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name5,5-dichloro-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-one
PubChem CID162383771
Molecular FormulaC9H9Cl2N3O
Molecular Weight246.10 g/mol
Exact Mass245.01
IUPAC Name5,5-dichloro-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(C)N1C(=O)c2ncncc2C1(Cl)Cl
InChIInChI=1S/C9H9Cl2N3O/c1-5(2)14-8(15)7-6(9(14,10)11)3-12-4-13-7/h3-5H,1-2H3
InChIKeyPTPCZDBLDLUHFL-UHFFFAOYSA-N
XLogP1.93
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dichloro-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 5,5-dichloro-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-one (CID 162383771) is 5,5-dichloro-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 5,5-dichloro-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 5,5-dichloro-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-one is CC(C)N1C(=O)c2ncncc2C1(Cl)Cl.
What is the InChIKey of 5,5-dichloro-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is PTPCZDBLDLUHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2N3O/c1-5(2)14-8(15)7-6(9(14,10)11)3-12-4-13-7/h3-5H,1-2H3.
What are the key properties of 5,5-dichloro-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-one?
5,5-dichloro-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 246.10 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dichloro-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 162383771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).