6-benzyl-1-(3-methylbut-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione

C20H26N2O3 — CID 501414

IUPAC6-benzyl-1-(3-methylbut-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
SMILESCC(C)=CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H26N2O3/c1-14(2)10-11-25-13-22-17(12-16-8-6-5-7-9-16)18(15(3)4)19(23)21-20(22)24/h5-10,15H,11-13H2,1-4H3,(H,21,23,24)
InChIKeyALYIOVCEXZMVCI-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.19
Rot. Bonds7

About 6-benzyl-1-(3-methylbut-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione

6-benzyl-1-(3-methylbut-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione (PubChem CID 501414) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 6-benzyl-1-(3-methylbut-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-benzyl-1-(3-methylbut-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
PubChem CID501414
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name6-benzyl-1-(3-methylbut-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
SMILESCC(C)=CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H26N2O3/c1-14(2)10-11-25-13-22-17(12-16-8-6-5-7-9-16)18(15(3)4)19(23)21-20(22)24/h5-10,15H,11-13H2,1-4H3,(H,21,23,24)
InChIKeyALYIOVCEXZMVCI-UHFFFAOYSA-N
XLogP3.19
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.19
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 6-benzyl-1-(3-methylbut-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 6-benzyl-1-(3-methylbut-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione (CID 501414) is 6-benzyl-1-(3-methylbut-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 6-benzyl-1-(3-methylbut-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 6-benzyl-1-(3-methylbut-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione is CC(C)=CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 6-benzyl-1-(3-methylbut-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione?
The InChIKey is ALYIOVCEXZMVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-14(2)10-11-25-13-22-17(12-16-8-6-5-7-9-16)18(15(3)4)19(23)21-20(22)24/h5-10,15H,11-13H2,1-4H3,(H,21,23,24).
What are the key properties of 6-benzyl-1-(3-methylbut-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione?
6-benzyl-1-(3-methylbut-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 342.44 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-1-(3-methylbut-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 501414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).