3-[(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)amino]propanoic acid

C10H14N4O2 — CID 83838681

IUPAC3-[(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)amino]propanoic acid
SMILESCN1Cc2cnc(NCCC(=O)O)nc2C1
InChIInChI=1S/C10H14N4O2/c1-14-5-7-4-12-10(13-8(7)6-14)11-3-2-9(15)16/h4H,2-3,5-6H2,1H3,(H,15,16)(H,11,12,13)
InChIKeyTXVPOJFZJXYABB-UHFFFAOYSA-N
MW222.25 g/mol
LogP0.31
Rot. Bonds4

About 3-[(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)amino]propanoic acid

3-[(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)amino]propanoic acid (PubChem CID 83838681) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 3-[(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)amino]propanoic acid
PubChem CID83838681
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name3-[(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)amino]propanoic acid
SMILESCN1Cc2cnc(NCCC(=O)O)nc2C1
InChIInChI=1S/C10H14N4O2/c1-14-5-7-4-12-10(13-8(7)6-14)11-3-2-9(15)16/h4H,2-3,5-6H2,1H3,(H,15,16)(H,11,12,13)
InChIKeyTXVPOJFZJXYABB-UHFFFAOYSA-N
XLogP0.31
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)amino]propanoic acid?
The IUPAC name of 3-[(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)amino]propanoic acid (CID 83838681) is 3-[(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)amino]propanoic acid is CN1Cc2cnc(NCCC(=O)O)nc2C1.
What is the InChIKey of 3-[(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)amino]propanoic acid?
The InChIKey is TXVPOJFZJXYABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2/c1-14-5-7-4-12-10(13-8(7)6-14)11-3-2-9(15)16/h4H,2-3,5-6H2,1H3,(H,15,16)(H,11,12,13).
What are the key properties of 3-[(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)amino]propanoic acid?
3-[(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)amino]propanoic acid has a molecular weight of 222.25 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)amino]propanoic acid is sourced from PubChem (CID 83838681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).