1-(2-hydroxyethoxymethyl)-5-[(3-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-dione

C17H20N2O5 — CID 10088126

IUPAC1-(2-hydroxyethoxymethyl)-5-[(3-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-dione
SMILESC=CCOc1cccc(Cc2cn(COCCO)c(=O)[nH]c2=O)c1
InChIInChI=1S/C17H20N2O5/c1-2-7-24-15-5-3-4-13(10-15)9-14-11-19(12-23-8-6-20)17(22)18-16(14)21/h2-5,10-11,20H,1,6-9,12H2,(H,18,21,22)
InChIKeyYKBQQVDSAXEVJT-UHFFFAOYSA-N
MW332.36 g/mol
LogP0.66
Rot. Bonds9

About 1-(2-hydroxyethoxymethyl)-5-[(3-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-dione

1-(2-hydroxyethoxymethyl)-5-[(3-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-dione (PubChem CID 10088126) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is 1-(2-hydroxyethoxymethyl)-5-[(3-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2-hydroxyethoxymethyl)-5-[(3-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-dione
PubChem CID10088126
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name1-(2-hydroxyethoxymethyl)-5-[(3-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-dione
SMILESC=CCOc1cccc(Cc2cn(COCCO)c(=O)[nH]c2=O)c1
InChIInChI=1S/C17H20N2O5/c1-2-7-24-15-5-3-4-13(10-15)9-14-11-19(12-23-8-6-20)17(22)18-16(14)21/h2-5,10-11,20H,1,6-9,12H2,(H,18,21,22)
InChIKeyYKBQQVDSAXEVJT-UHFFFAOYSA-N
XLogP0.66
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethoxymethyl)-5-[(3-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-(2-hydroxyethoxymethyl)-5-[(3-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-dione (CID 10088126) is 1-(2-hydroxyethoxymethyl)-5-[(3-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(2-hydroxyethoxymethyl)-5-[(3-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(2-hydroxyethoxymethyl)-5-[(3-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-dione is C=CCOc1cccc(Cc2cn(COCCO)c(=O)[nH]c2=O)c1.
What is the InChIKey of 1-(2-hydroxyethoxymethyl)-5-[(3-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-dione?
The InChIKey is YKBQQVDSAXEVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-2-7-24-15-5-3-4-13(10-15)9-14-11-19(12-23-8-6-20)17(22)18-16(14)21/h2-5,10-11,20H,1,6-9,12H2,(H,18,21,22).
What are the key properties of 1-(2-hydroxyethoxymethyl)-5-[(3-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-dione?
1-(2-hydroxyethoxymethyl)-5-[(3-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 332.36 g/mol, XLogP of 0.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethoxymethyl)-5-[(3-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 10088126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).