2-[(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]acetic acid

C10H12N4O3 — CID 161198368

IUPAC2-[(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]acetic acid
SMILESCc1nc2[nH]cc(CNCC(=O)O)c2c(=O)[nH]1
InChIInChI=1S/C10H12N4O3/c1-5-13-9-8(10(17)14-5)6(3-12-9)2-11-4-7(15)16/h3,11H,2,4H2,1H3,(H,15,16)(H2,12,13,14,17)
InChIKeyXGDGLLFLCBDBDV-UHFFFAOYSA-N
MW236.23 g/mol
LogP-0.27
Rot. Bonds4

About 2-[(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]acetic acid

2-[(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]acetic acid (PubChem CID 161198368) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is 2-[(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]acetic acid
PubChem CID161198368
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Name2-[(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]acetic acid
SMILESCc1nc2[nH]cc(CNCC(=O)O)c2c(=O)[nH]1
InChIInChI=1S/C10H12N4O3/c1-5-13-9-8(10(17)14-5)6(3-12-9)2-11-4-7(15)16/h3,11H,2,4H2,1H3,(H,15,16)(H2,12,13,14,17)
InChIKeyXGDGLLFLCBDBDV-UHFFFAOYSA-N
XLogP-0.27
TPSA110.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]acetic acid?
The IUPAC name of 2-[(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]acetic acid (CID 161198368) is 2-[(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]acetic acid.
What is the SMILES notation for 2-[(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]acetic acid?
The canonical SMILES for 2-[(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]acetic acid is Cc1nc2[nH]cc(CNCC(=O)O)c2c(=O)[nH]1.
What is the InChIKey of 2-[(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]acetic acid?
The InChIKey is XGDGLLFLCBDBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3/c1-5-13-9-8(10(17)14-5)6(3-12-9)2-11-4-7(15)16/h3,11H,2,4H2,1H3,(H,15,16)(H2,12,13,14,17).
What are the key properties of 2-[(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]acetic acid?
2-[(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]acetic acid has a molecular weight of 236.23 g/mol, XLogP of -0.27, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]acetic acid is sourced from PubChem (CID 161198368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).