2-(methylamino)-4-(3-methylpyrrolidin-1-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

C12H17N5O — CID 122462394

IUPAC2-(methylamino)-4-(3-methylpyrrolidin-1-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCNc1nc2c(c(N3CCC(C)C3)n1)C(=O)NC2
InChIInChI=1S/C12H17N5O/c1-7-3-4-17(6-7)10-9-8(5-14-11(9)18)15-12(13-2)16-10/h7H,3-6H2,1-2H3,(H,14,18)(H,13,15,16)
InChIKeyAVVJXTSKIQTEKU-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.61
Rot. Bonds2

About 2-(methylamino)-4-(3-methylpyrrolidin-1-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

2-(methylamino)-4-(3-methylpyrrolidin-1-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 122462394) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-(methylamino)-4-(3-methylpyrrolidin-1-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(methylamino)-4-(3-methylpyrrolidin-1-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID122462394
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name2-(methylamino)-4-(3-methylpyrrolidin-1-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCNc1nc2c(c(N3CCC(C)C3)n1)C(=O)NC2
InChIInChI=1S/C12H17N5O/c1-7-3-4-17(6-7)10-9-8(5-14-11(9)18)15-12(13-2)16-10/h7H,3-6H2,1-2H3,(H,14,18)(H,13,15,16)
InChIKeyAVVJXTSKIQTEKU-UHFFFAOYSA-N
XLogP0.61
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-(3-methylpyrrolidin-1-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-(methylamino)-4-(3-methylpyrrolidin-1-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 122462394) is 2-(methylamino)-4-(3-methylpyrrolidin-1-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-(methylamino)-4-(3-methylpyrrolidin-1-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-(methylamino)-4-(3-methylpyrrolidin-1-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is CNc1nc2c(c(N3CCC(C)C3)n1)C(=O)NC2.
What is the InChIKey of 2-(methylamino)-4-(3-methylpyrrolidin-1-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is AVVJXTSKIQTEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-7-3-4-17(6-7)10-9-8(5-14-11(9)18)15-12(13-2)16-10/h7H,3-6H2,1-2H3,(H,14,18)(H,13,15,16).
What are the key properties of 2-(methylamino)-4-(3-methylpyrrolidin-1-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
2-(methylamino)-4-(3-methylpyrrolidin-1-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 247.30 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-(3-methylpyrrolidin-1-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 122462394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).