5-ethyl-6-(naphthalen-1-ylmethyl)-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione

C21H22N2O3 — CID 501421

IUPAC5-ethyl-6-(naphthalen-1-ylmethyl)-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione
SMILESC=CCOCn1c(Cc2cccc3ccccc23)c(CC)c(=O)[nH]c1=O
InChIInChI=1S/C21H22N2O3/c1-3-12-26-14-23-19(17(4-2)20(24)22-21(23)25)13-16-10-7-9-15-8-5-6-11-18(15)16/h3,5-11H,1,4,12-14H2,2H3,(H,22,24,25)
InChIKeyLEKVCXBKUJLHLM-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.00
Rot. Bonds7

About 5-ethyl-6-(naphthalen-1-ylmethyl)-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione

5-ethyl-6-(naphthalen-1-ylmethyl)-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione (PubChem CID 501421) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 5-ethyl-6-(naphthalen-1-ylmethyl)-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-ethyl-6-(naphthalen-1-ylmethyl)-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione
PubChem CID501421
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name5-ethyl-6-(naphthalen-1-ylmethyl)-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione
SMILESC=CCOCn1c(Cc2cccc3ccccc23)c(CC)c(=O)[nH]c1=O
InChIInChI=1S/C21H22N2O3/c1-3-12-26-14-23-19(17(4-2)20(24)22-21(23)25)13-16-10-7-9-15-8-5-6-11-18(15)16/h3,5-11H,1,4,12-14H2,2H3,(H,22,24,25)
InChIKeyLEKVCXBKUJLHLM-UHFFFAOYSA-N
XLogP3.00
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-ethyl-6-(naphthalen-1-ylmethyl)-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione?
The IUPAC name of 5-ethyl-6-(naphthalen-1-ylmethyl)-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione (CID 501421) is 5-ethyl-6-(naphthalen-1-ylmethyl)-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-ethyl-6-(naphthalen-1-ylmethyl)-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-ethyl-6-(naphthalen-1-ylmethyl)-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione is C=CCOCn1c(Cc2cccc3ccccc23)c(CC)c(=O)[nH]c1=O.
What is the InChIKey of 5-ethyl-6-(naphthalen-1-ylmethyl)-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione?
The InChIKey is LEKVCXBKUJLHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-3-12-26-14-23-19(17(4-2)20(24)22-21(23)25)13-16-10-7-9-15-8-5-6-11-18(15)16/h3,5-11H,1,4,12-14H2,2H3,(H,22,24,25).
What are the key properties of 5-ethyl-6-(naphthalen-1-ylmethyl)-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione?
5-ethyl-6-(naphthalen-1-ylmethyl)-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione has a molecular weight of 350.42 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-(naphthalen-1-ylmethyl)-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 501421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).