6-fluoro-2-methyl-3-[[2-(oxetan-3-yloxy)pyrimidin-5-yl]methyl]naphthalene-1,4-dione

C19H15FN2O4 — CID 166154035

IUPAC6-fluoro-2-methyl-3-[[2-(oxetan-3-yloxy)pyrimidin-5-yl]methyl]naphthalene-1,4-dione
SMILESCC1=C(Cc2cnc(OC3COC3)nc2)C(=O)c2cc(F)ccc2C1=O
InChIInChI=1S/C19H15FN2O4/c1-10-15(18(24)16-5-12(20)2-3-14(16)17(10)23)4-11-6-21-19(22-7-11)26-13-8-25-9-13/h2-3,5-7,13H,4,8-9H2,1H3
InChIKeyYIOFAPPPDJGIID-UHFFFAOYSA-N
MW354.34 g/mol
LogP2.33
Rot. Bonds4

About 6-fluoro-2-methyl-3-[[2-(oxetan-3-yloxy)pyrimidin-5-yl]methyl]naphthalene-1,4-dione

6-fluoro-2-methyl-3-[[2-(oxetan-3-yloxy)pyrimidin-5-yl]methyl]naphthalene-1,4-dione (PubChem CID 166154035) has the molecular formula C19H15FN2O4 and a molecular weight of 354.34 g/mol. Its IUPAC name is 6-fluoro-2-methyl-3-[[2-(oxetan-3-yloxy)pyrimidin-5-yl]methyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name6-fluoro-2-methyl-3-[[2-(oxetan-3-yloxy)pyrimidin-5-yl]methyl]naphthalene-1,4-dione
PubChem CID166154035
Molecular FormulaC19H15FN2O4
Molecular Weight354.34 g/mol
Exact Mass354.10
IUPAC Name6-fluoro-2-methyl-3-[[2-(oxetan-3-yloxy)pyrimidin-5-yl]methyl]naphthalene-1,4-dione
SMILESCC1=C(Cc2cnc(OC3COC3)nc2)C(=O)c2cc(F)ccc2C1=O
InChIInChI=1S/C19H15FN2O4/c1-10-15(18(24)16-5-12(20)2-3-14(16)17(10)23)4-11-6-21-19(22-7-11)26-13-8-25-9-13/h2-3,5-7,13H,4,8-9H2,1H3
InChIKeyYIOFAPPPDJGIID-UHFFFAOYSA-N
XLogP2.33
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-3-[[2-(oxetan-3-yloxy)pyrimidin-5-yl]methyl]naphthalene-1,4-dione?
The IUPAC name of 6-fluoro-2-methyl-3-[[2-(oxetan-3-yloxy)pyrimidin-5-yl]methyl]naphthalene-1,4-dione (CID 166154035) is 6-fluoro-2-methyl-3-[[2-(oxetan-3-yloxy)pyrimidin-5-yl]methyl]naphthalene-1,4-dione.
What is the SMILES notation for 6-fluoro-2-methyl-3-[[2-(oxetan-3-yloxy)pyrimidin-5-yl]methyl]naphthalene-1,4-dione?
The canonical SMILES for 6-fluoro-2-methyl-3-[[2-(oxetan-3-yloxy)pyrimidin-5-yl]methyl]naphthalene-1,4-dione is CC1=C(Cc2cnc(OC3COC3)nc2)C(=O)c2cc(F)ccc2C1=O.
What is the InChIKey of 6-fluoro-2-methyl-3-[[2-(oxetan-3-yloxy)pyrimidin-5-yl]methyl]naphthalene-1,4-dione?
The InChIKey is YIOFAPPPDJGIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O4/c1-10-15(18(24)16-5-12(20)2-3-14(16)17(10)23)4-11-6-21-19(22-7-11)26-13-8-25-9-13/h2-3,5-7,13H,4,8-9H2,1H3.
What are the key properties of 6-fluoro-2-methyl-3-[[2-(oxetan-3-yloxy)pyrimidin-5-yl]methyl]naphthalene-1,4-dione?
6-fluoro-2-methyl-3-[[2-(oxetan-3-yloxy)pyrimidin-5-yl]methyl]naphthalene-1,4-dione has a molecular weight of 354.34 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-3-[[2-(oxetan-3-yloxy)pyrimidin-5-yl]methyl]naphthalene-1,4-dione is sourced from PubChem (CID 166154035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).