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

C9H13Cl2N3O — CID 137091720

IUPAC2-cyclopropyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;dihydrochloride
SMILESCl.Cl.O=c1[nH]c(C2CC2)nc2c1CNC2
InChIInChI=1S/C9H11N3O.2ClH/c13-9-6-3-10-4-7(6)11-8(12-9)5-1-2-5;;/h5,10H,1-4H2,(H,11,12,13);2*1H
InChIKeyXBXLECMDMRPWJT-UHFFFAOYSA-N
MW250.13 g/mol
LogP1.09
Rot. Bonds1

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

2-cyclopropyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;dihydrochloride (PubChem CID 137091720) has the molecular formula C9H13Cl2N3O and a molecular weight of 250.13 g/mol. Its IUPAC name is 2-cyclopropyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;dihydrochloride.

Molecular Properties

Compound Name2-cyclopropyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;dihydrochloride
PubChem CID137091720
Molecular FormulaC9H13Cl2N3O
Molecular Weight250.13 g/mol
Exact Mass249.04
IUPAC Name2-cyclopropyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;dihydrochloride
SMILESCl.Cl.O=c1[nH]c(C2CC2)nc2c1CNC2
InChIInChI=1S/C9H11N3O.2ClH/c13-9-6-3-10-4-7(6)11-8(12-9)5-1-2-5;;/h5,10H,1-4H2,(H,11,12,13);2*1H
InChIKeyXBXLECMDMRPWJT-UHFFFAOYSA-N
XLogP1.09
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.13
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;dihydrochloride?
The IUPAC name of 2-cyclopropyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;dihydrochloride (CID 137091720) is 2-cyclopropyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;dihydrochloride.
What is the SMILES notation for 2-cyclopropyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;dihydrochloride?
The canonical SMILES for 2-cyclopropyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;dihydrochloride is Cl.Cl.O=c1[nH]c(C2CC2)nc2c1CNC2.
What is the InChIKey of 2-cyclopropyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;dihydrochloride?
The InChIKey is XBXLECMDMRPWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O.2ClH/c13-9-6-3-10-4-7(6)11-8(12-9)5-1-2-5;;/h5,10H,1-4H2,(H,11,12,13);2*1H.
What are the key properties of 2-cyclopropyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;dihydrochloride?
2-cyclopropyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;dihydrochloride has a molecular weight of 250.13 g/mol, XLogP of 1.09, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;dihydrochloride is sourced from PubChem (CID 137091720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).