7-benzyl-2-(2-methoxyethoxy)-5H-pyrrolo[3,2-d]pyrimidin-4-amine

C16H18N4O2 — CID 118900041

IUPAC7-benzyl-2-(2-methoxyethoxy)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCOCCOc1nc(N)c2[nH]cc(Cc3ccccc3)c2n1
InChIInChI=1S/C16H18N4O2/c1-21-7-8-22-16-19-13-12(9-11-5-3-2-4-6-11)10-18-14(13)15(17)20-16/h2-6,10,18H,7-9H2,1H3,(H2,17,19,20)
InChIKeyKWNBJQBZWSGSAM-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.16
Rot. Bonds6

About 7-benzyl-2-(2-methoxyethoxy)-5H-pyrrolo[3,2-d]pyrimidin-4-amine

7-benzyl-2-(2-methoxyethoxy)-5H-pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 118900041) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 7-benzyl-2-(2-methoxyethoxy)-5H-pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-benzyl-2-(2-methoxyethoxy)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID118900041
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name7-benzyl-2-(2-methoxyethoxy)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCOCCOc1nc(N)c2[nH]cc(Cc3ccccc3)c2n1
InChIInChI=1S/C16H18N4O2/c1-21-7-8-22-16-19-13-12(9-11-5-3-2-4-6-11)10-18-14(13)15(17)20-16/h2-6,10,18H,7-9H2,1H3,(H2,17,19,20)
InChIKeyKWNBJQBZWSGSAM-UHFFFAOYSA-N
XLogP2.16
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 7-benzyl-2-(2-methoxyethoxy)-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 7-benzyl-2-(2-methoxyethoxy)-5H-pyrrolo[3,2-d]pyrimidin-4-amine (CID 118900041) is 7-benzyl-2-(2-methoxyethoxy)-5H-pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 7-benzyl-2-(2-methoxyethoxy)-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 7-benzyl-2-(2-methoxyethoxy)-5H-pyrrolo[3,2-d]pyrimidin-4-amine is COCCOc1nc(N)c2[nH]cc(Cc3ccccc3)c2n1.
What is the InChIKey of 7-benzyl-2-(2-methoxyethoxy)-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is KWNBJQBZWSGSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-21-7-8-22-16-19-13-12(9-11-5-3-2-4-6-11)10-18-14(13)15(17)20-16/h2-6,10,18H,7-9H2,1H3,(H2,17,19,20).
What are the key properties of 7-benzyl-2-(2-methoxyethoxy)-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
7-benzyl-2-(2-methoxyethoxy)-5H-pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 298.35 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-2-(2-methoxyethoxy)-5H-pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 118900041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).