4-amino-2-(2-ethoxyethoxy)-7-(oxan-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C16H24N4O4 — CID 58497468

IUPAC4-amino-2-(2-ethoxyethoxy)-7-(oxan-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCOCCOc1nc(N)c2c(n1)N(CC1CCOCC1)C(=O)C2
InChIInChI=1S/C16H24N4O4/c1-2-22-7-8-24-16-18-14(17)12-9-13(21)20(15(12)19-16)10-11-3-5-23-6-4-11/h11H,2-10H2,1H3,(H2,17,18,19)
InChIKeyBGZYSJJIFWMUGG-UHFFFAOYSA-N
MW336.39 g/mol
LogP0.79
Rot. Bonds7

About 4-amino-2-(2-ethoxyethoxy)-7-(oxan-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-2-(2-ethoxyethoxy)-7-(oxan-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58497468) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-amino-2-(2-ethoxyethoxy)-7-(oxan-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(2-ethoxyethoxy)-7-(oxan-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58497468
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name4-amino-2-(2-ethoxyethoxy)-7-(oxan-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCOCCOc1nc(N)c2c(n1)N(CC1CCOCC1)C(=O)C2
InChIInChI=1S/C16H24N4O4/c1-2-22-7-8-24-16-18-14(17)12-9-13(21)20(15(12)19-16)10-11-3-5-23-6-4-11/h11H,2-10H2,1H3,(H2,17,18,19)
InChIKeyBGZYSJJIFWMUGG-UHFFFAOYSA-N
XLogP0.79
TPSA99.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-amino-2-(2-ethoxyethoxy)-7-(oxan-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-(2-ethoxyethoxy)-7-(oxan-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58497468) is 4-amino-2-(2-ethoxyethoxy)-7-(oxan-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(2-ethoxyethoxy)-7-(oxan-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(2-ethoxyethoxy)-7-(oxan-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCOCCOc1nc(N)c2c(n1)N(CC1CCOCC1)C(=O)C2.
What is the InChIKey of 4-amino-2-(2-ethoxyethoxy)-7-(oxan-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is BGZYSJJIFWMUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4/c1-2-22-7-8-24-16-18-14(17)12-9-13(21)20(15(12)19-16)10-11-3-5-23-6-4-11/h11H,2-10H2,1H3,(H2,17,18,19).
What are the key properties of 4-amino-2-(2-ethoxyethoxy)-7-(oxan-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-(2-ethoxyethoxy)-7-(oxan-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 336.39 g/mol, XLogP of 0.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-ethoxyethoxy)-7-(oxan-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58497468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).