3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyaniline

C14H13FN4O2 — CID 59424634

IUPAC3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyaniline
SMILESCOCn1ccc2ncnc(Oc3ccc(N)cc3F)c21
InChIInChI=1S/C14H13FN4O2/c1-20-8-19-5-4-11-13(19)14(18-7-17-11)21-12-3-2-9(16)6-10(12)15/h2-7H,8,16H2,1H3
InChIKeyIYYLLVOFKQKSGG-UHFFFAOYSA-N
MW288.28 g/mol
LogP2.55
Rot. Bonds4

About 3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyaniline

3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyaniline (PubChem CID 59424634) has the molecular formula C14H13FN4O2 and a molecular weight of 288.28 g/mol. Its IUPAC name is 3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyaniline.

Molecular Properties

Compound Name3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyaniline
PubChem CID59424634
Molecular FormulaC14H13FN4O2
Molecular Weight288.28 g/mol
Exact Mass288.10
IUPAC Name3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyaniline
SMILESCOCn1ccc2ncnc(Oc3ccc(N)cc3F)c21
InChIInChI=1S/C14H13FN4O2/c1-20-8-19-5-4-11-13(19)14(18-7-17-11)21-12-3-2-9(16)6-10(12)15/h2-7H,8,16H2,1H3
InChIKeyIYYLLVOFKQKSGG-UHFFFAOYSA-N
XLogP2.55
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyaniline?
The IUPAC name of 3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyaniline (CID 59424634) is 3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyaniline.
What is the SMILES notation for 3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyaniline?
The canonical SMILES for 3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyaniline is COCn1ccc2ncnc(Oc3ccc(N)cc3F)c21.
What is the InChIKey of 3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyaniline?
The InChIKey is IYYLLVOFKQKSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O2/c1-20-8-19-5-4-11-13(19)14(18-7-17-11)21-12-3-2-9(16)6-10(12)15/h2-7H,8,16H2,1H3.
What are the key properties of 3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyaniline?
3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyaniline has a molecular weight of 288.28 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyaniline is sourced from PubChem (CID 59424634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).