2,3-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one;hydrate;dihydrochloride

C8H15Cl2N3O2 — CID 75530977

IUPAC2,3-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one;hydrate;dihydrochloride
SMILESCc1nc2c(c(=O)n1C)CNC2.Cl.Cl.O
InChIInChI=1S/C8H11N3O.2ClH.H2O/c1-5-10-7-4-9-3-6(7)8(12)11(5)2;;;/h9H,3-4H2,1-2H3;2*1H;1H2
InChIKeyASZFBJRLGOIMFG-UHFFFAOYSA-N
MW256.13 g/mol
LogP-0.29
Rot. Bonds

About 2,3-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one;hydrate;dihydrochloride

2,3-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one;hydrate;dihydrochloride (PubChem CID 75530977) has the molecular formula C8H15Cl2N3O2 and a molecular weight of 256.13 g/mol. Its IUPAC name is 2,3-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one;hydrate;dihydrochloride.

Molecular Properties

Compound Name2,3-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one;hydrate;dihydrochloride
PubChem CID75530977
Molecular FormulaC8H15Cl2N3O2
Molecular Weight256.13 g/mol
Exact Mass255.05
IUPAC Name2,3-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one;hydrate;dihydrochloride
SMILESCc1nc2c(c(=O)n1C)CNC2.Cl.Cl.O
InChIInChI=1S/C8H11N3O.2ClH.H2O/c1-5-10-7-4-9-3-6(7)8(12)11(5)2;;;/h9H,3-4H2,1-2H3;2*1H;1H2
InChIKeyASZFBJRLGOIMFG-UHFFFAOYSA-N
XLogP-0.29
TPSA78.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.13
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one;hydrate;dihydrochloride?
The IUPAC name of 2,3-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one;hydrate;dihydrochloride (CID 75530977) is 2,3-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one;hydrate;dihydrochloride.
What is the SMILES notation for 2,3-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one;hydrate;dihydrochloride?
The canonical SMILES for 2,3-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one;hydrate;dihydrochloride is Cc1nc2c(c(=O)n1C)CNC2.Cl.Cl.O.
What is the InChIKey of 2,3-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one;hydrate;dihydrochloride?
The InChIKey is ASZFBJRLGOIMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O.2ClH.H2O/c1-5-10-7-4-9-3-6(7)8(12)11(5)2;;;/h9H,3-4H2,1-2H3;2*1H;1H2.
What are the key properties of 2,3-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one;hydrate;dihydrochloride?
2,3-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one;hydrate;dihydrochloride has a molecular weight of 256.13 g/mol, XLogP of -0.29, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one;hydrate;dihydrochloride is sourced from PubChem (CID 75530977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).