5-[N-(2,5-dimethoxyphenyl)-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione

C18H21N3O5 — CID 3812167

IUPAC5-[N-(2,5-dimethoxyphenyl)-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C(CC)=N/c2cc(OC)ccc2OC)c(=O)[nH]c1=O
InChIInChI=1S/C18H21N3O5/c1-5-9-21-17(23)15(16(22)20-18(21)24)12(6-2)19-13-10-11(25-3)7-8-14(13)26-4/h5,7-8,10,23H,1,6,9H2,2-4H3,(H,20,22,24)/b19-12+
InChIKeyRPPJGNZTRAMERR-XDHOZWIPSA-N
MW359.38 g/mol
LogP1.98
Rot. Bonds7

About 5-[N-(2,5-dimethoxyphenyl)-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione

5-[N-(2,5-dimethoxyphenyl)-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (PubChem CID 3812167) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 5-[N-(2,5-dimethoxyphenyl)-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[N-(2,5-dimethoxyphenyl)-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
PubChem CID3812167
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name5-[N-(2,5-dimethoxyphenyl)-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C(CC)=N/c2cc(OC)ccc2OC)c(=O)[nH]c1=O
InChIInChI=1S/C18H21N3O5/c1-5-9-21-17(23)15(16(22)20-18(21)24)12(6-2)19-13-10-11(25-3)7-8-14(13)26-4/h5,7-8,10,23H,1,6,9H2,2-4H3,(H,20,22,24)/b19-12+
InChIKeyRPPJGNZTRAMERR-XDHOZWIPSA-N
XLogP1.98
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[N-(2,5-dimethoxyphenyl)-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The IUPAC name of 5-[N-(2,5-dimethoxyphenyl)-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (CID 3812167) is 5-[N-(2,5-dimethoxyphenyl)-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[N-(2,5-dimethoxyphenyl)-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The canonical SMILES for 5-[N-(2,5-dimethoxyphenyl)-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is C=CCn1c(O)c(/C(CC)=N/c2cc(OC)ccc2OC)c(=O)[nH]c1=O.
What is the InChIKey of 5-[N-(2,5-dimethoxyphenyl)-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The InChIKey is RPPJGNZTRAMERR-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-5-9-21-17(23)15(16(22)20-18(21)24)12(6-2)19-13-10-11(25-3)7-8-14(13)26-4/h5,7-8,10,23H,1,6,9H2,2-4H3,(H,20,22,24)/b19-12+.
What are the key properties of 5-[N-(2,5-dimethoxyphenyl)-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
5-[N-(2,5-dimethoxyphenyl)-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione has a molecular weight of 359.38 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-(2,5-dimethoxyphenyl)-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 3812167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).