1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[4-(hydroxymethoxy)phenyl]methoxy]-5-methylpyrimidin-2-one

C18H22N2O7 — CID 166679294

About 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[4-(hydroxymethoxy)phenyl]methoxy]-5-methylpyrimidin-2-one

1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[4-(hydroxymethoxy)phenyl]methoxy]-5-methylpyrimidin-2-one (PubChem CID 166679294) has the molecular formula C18H22N2O7 and a molecular weight of 378.38 g/mol. Its IUPAC name is 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[4-(hydroxymethoxy)phenyl]methoxy]-5-methylpyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[4-(hydroxymethoxy)phenyl]methoxy]-5-methylpyrimidin-2-one
• PubChem CID: 166679294
• Molecular Formula: C18H22N2O7
• Molecular Weight: 378.38 g/mol
• Exact Mass: 378.14
• IUPAC Name: 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[4-(hydroxymethoxy)phenyl]methoxy]-5-methylpyrimidin-2-one
• SMILES: Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1OCc1ccc(OCO)cc1
• InChI: InChI=1S/C18H22N2O7/c1-11-7-20(16-6-14(23)15(8-21)27-16)18(24)19-17(11)25-9-12-2-4-13(5-3-12)26-10-22/h2-5,7,14-16,21-23H,6,8-10H2,1H3
• InChIKey: XCOJDCDNZZPMKR-UHFFFAOYSA-N
• XLogP: 0.10
• TPSA: 123.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.38
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[4-(hydroxymethoxy)phenyl]methoxy]-5-methylpyrimidin-2-one?

The IUPAC name of 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[4-(hydroxymethoxy)phenyl]methoxy]-5-methylpyrimidin-2-one (CID 166679294) is 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[4-(hydroxymethoxy)phenyl]methoxy]-5-methylpyrimidin-2-one.

What is the SMILES notation for 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[4-(hydroxymethoxy)phenyl]methoxy]-5-methylpyrimidin-2-one?

The canonical SMILES for 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[4-(hydroxymethoxy)phenyl]methoxy]-5-methylpyrimidin-2-one is Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1OCc1ccc(OCO)cc1.

What is the InChIKey of 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[4-(hydroxymethoxy)phenyl]methoxy]-5-methylpyrimidin-2-one?

The InChIKey is XCOJDCDNZZPMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O7/c1-11-7-20(16-6-14(23)15(8-21)27-16)18(24)19-17(11)25-9-12-2-4-13(5-3-12)26-10-22/h2-5,7,14-16,21-23H,6,8-10H2,1H3.

What are the key properties of 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[4-(hydroxymethoxy)phenyl]methoxy]-5-methylpyrimidin-2-one?

1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[4-(hydroxymethoxy)phenyl]methoxy]-5-methylpyrimidin-2-one has a molecular weight of 378.38 g/mol, XLogP of 0.10, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[4-(hydroxymethoxy)phenyl]methoxy]-5-methylpyrimidin-2-one is sourced from PubChem (CID 166679294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).