4-fluoro-2-hexan-2-yloxyaniline;5-methylpyrrolo[3,2-d]pyrimidine

C19H25FN4O — CID 145312121

IUPAC4-fluoro-2-hexan-2-yloxyaniline;5-methylpyrrolo[3,2-d]pyrimidine
SMILESCCCCC(C)Oc1cc(F)ccc1N.Cn1ccc2ncncc21
InChIInChI=1S/C12H18FNO.C7H7N3/c1-3-4-5-9(2)15-12-8-10(13)6-7-11(12)14;1-10-3-2-6-7(10)4-8-5-9-6/h6-9H,3-5,14H2,1-2H3;2-5H,1H3
InChIKeyVIKOZEMSMPEEJA-UHFFFAOYSA-N
MW344.43 g/mol
LogP4.33
Rot. Bonds5

About 4-fluoro-2-hexan-2-yloxyaniline;5-methylpyrrolo[3,2-d]pyrimidine

4-fluoro-2-hexan-2-yloxyaniline;5-methylpyrrolo[3,2-d]pyrimidine (PubChem CID 145312121) has the molecular formula C19H25FN4O and a molecular weight of 344.43 g/mol. Its IUPAC name is 4-fluoro-2-hexan-2-yloxyaniline;5-methylpyrrolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-fluoro-2-hexan-2-yloxyaniline;5-methylpyrrolo[3,2-d]pyrimidine
PubChem CID145312121
Molecular FormulaC19H25FN4O
Molecular Weight344.43 g/mol
Exact Mass344.20
IUPAC Name4-fluoro-2-hexan-2-yloxyaniline;5-methylpyrrolo[3,2-d]pyrimidine
SMILESCCCCC(C)Oc1cc(F)ccc1N.Cn1ccc2ncncc21
InChIInChI=1S/C12H18FNO.C7H7N3/c1-3-4-5-9(2)15-12-8-10(13)6-7-11(12)14;1-10-3-2-6-7(10)4-8-5-9-6/h6-9H,3-5,14H2,1-2H3;2-5H,1H3
InChIKeyVIKOZEMSMPEEJA-UHFFFAOYSA-N
XLogP4.33
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-hexan-2-yloxyaniline;5-methylpyrrolo[3,2-d]pyrimidine?
The IUPAC name of 4-fluoro-2-hexan-2-yloxyaniline;5-methylpyrrolo[3,2-d]pyrimidine (CID 145312121) is 4-fluoro-2-hexan-2-yloxyaniline;5-methylpyrrolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-fluoro-2-hexan-2-yloxyaniline;5-methylpyrrolo[3,2-d]pyrimidine?
The canonical SMILES for 4-fluoro-2-hexan-2-yloxyaniline;5-methylpyrrolo[3,2-d]pyrimidine is CCCCC(C)Oc1cc(F)ccc1N.Cn1ccc2ncncc21.
What is the InChIKey of 4-fluoro-2-hexan-2-yloxyaniline;5-methylpyrrolo[3,2-d]pyrimidine?
The InChIKey is VIKOZEMSMPEEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO.C7H7N3/c1-3-4-5-9(2)15-12-8-10(13)6-7-11(12)14;1-10-3-2-6-7(10)4-8-5-9-6/h6-9H,3-5,14H2,1-2H3;2-5H,1H3.
What are the key properties of 4-fluoro-2-hexan-2-yloxyaniline;5-methylpyrrolo[3,2-d]pyrimidine?
4-fluoro-2-hexan-2-yloxyaniline;5-methylpyrrolo[3,2-d]pyrimidine has a molecular weight of 344.43 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-hexan-2-yloxyaniline;5-methylpyrrolo[3,2-d]pyrimidine is sourced from PubChem (CID 145312121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).