2-methyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;dihydrochloride

C7H11Cl2N3O — CID 137171590

IUPAC2-methyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;dihydrochloride
SMILESCc1nc2c(c(=O)[nH]1)CNC2.Cl.Cl
InChIInChI=1S/C7H9N3O.2ClH/c1-4-9-6-3-8-2-5(6)7(11)10-4;;/h8H,2-3H2,1H3,(H,9,10,11);2*1H
InChIKeyNZOXTBNAVWBQND-UHFFFAOYSA-N
MW224.09 g/mol
LogP0.53
Rot. Bonds

About 2-methyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;dihydrochloride

2-methyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;dihydrochloride (PubChem CID 137171590) has the molecular formula C7H11Cl2N3O and a molecular weight of 224.09 g/mol. Its IUPAC name is 2-methyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;dihydrochloride.

Molecular Properties

Compound Name2-methyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;dihydrochloride
PubChem CID137171590
Molecular FormulaC7H11Cl2N3O
Molecular Weight224.09 g/mol
Exact Mass223.03
IUPAC Name2-methyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;dihydrochloride
SMILESCc1nc2c(c(=O)[nH]1)CNC2.Cl.Cl
InChIInChI=1S/C7H9N3O.2ClH/c1-4-9-6-3-8-2-5(6)7(11)10-4;;/h8H,2-3H2,1H3,(H,9,10,11);2*1H
InChIKeyNZOXTBNAVWBQND-UHFFFAOYSA-N
XLogP0.53
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.09
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;dihydrochloride?
The IUPAC name of 2-methyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;dihydrochloride (CID 137171590) is 2-methyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;dihydrochloride.
What is the SMILES notation for 2-methyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;dihydrochloride?
The canonical SMILES for 2-methyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;dihydrochloride is Cc1nc2c(c(=O)[nH]1)CNC2.Cl.Cl.
What is the InChIKey of 2-methyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;dihydrochloride?
The InChIKey is NZOXTBNAVWBQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O.2ClH/c1-4-9-6-3-8-2-5(6)7(11)10-4;;/h8H,2-3H2,1H3,(H,9,10,11);2*1H.
What are the key properties of 2-methyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;dihydrochloride?
2-methyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;dihydrochloride has a molecular weight of 224.09 g/mol, XLogP of 0.53, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;dihydrochloride is sourced from PubChem (CID 137171590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).