3-(1-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl)propyl acetate

C12H15N3O4 — CID 118863784

IUPAC3-(1-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl)propyl acetate
SMILESCC(=O)OCCCn1c(=O)c2[nH]ccc2n(C)c1=O
InChIInChI=1S/C12H15N3O4/c1-8(16)19-7-3-6-15-11(17)10-9(4-5-13-10)14(2)12(15)18/h4-5,13H,3,6-7H2,1-2H3
InChIKeyQYKCMUIISAWYPX-UHFFFAOYSA-N
MW265.27 g/mol
LogP-0.02
Rot. Bonds4

About 3-(1-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl)propyl acetate

3-(1-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl)propyl acetate (PubChem CID 118863784) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 3-(1-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl)propyl acetate.

Molecular Properties

Compound Name3-(1-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl)propyl acetate
PubChem CID118863784
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name3-(1-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl)propyl acetate
SMILESCC(=O)OCCCn1c(=O)c2[nH]ccc2n(C)c1=O
InChIInChI=1S/C12H15N3O4/c1-8(16)19-7-3-6-15-11(17)10-9(4-5-13-10)14(2)12(15)18/h4-5,13H,3,6-7H2,1-2H3
InChIKeyQYKCMUIISAWYPX-UHFFFAOYSA-N
XLogP-0.02
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl)propyl acetate?
The IUPAC name of 3-(1-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl)propyl acetate (CID 118863784) is 3-(1-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl)propyl acetate.
What is the SMILES notation for 3-(1-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl)propyl acetate?
The canonical SMILES for 3-(1-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl)propyl acetate is CC(=O)OCCCn1c(=O)c2[nH]ccc2n(C)c1=O.
What is the InChIKey of 3-(1-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl)propyl acetate?
The InChIKey is QYKCMUIISAWYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-8(16)19-7-3-6-15-11(17)10-9(4-5-13-10)14(2)12(15)18/h4-5,13H,3,6-7H2,1-2H3.
What are the key properties of 3-(1-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl)propyl acetate?
3-(1-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl)propyl acetate has a molecular weight of 265.27 g/mol, XLogP of -0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl)propyl acetate is sourced from PubChem (CID 118863784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).