6-[(3,5-dimethylphenyl)methyl]-1-(3-methylbut-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione

C22H30N2O3 — CID 501424

IUPAC6-[(3,5-dimethylphenyl)methyl]-1-(3-methylbut-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
SMILESCC(C)=CCOCn1c(Cc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C22H30N2O3/c1-14(2)7-8-27-13-24-19(12-18-10-16(5)9-17(6)11-18)20(15(3)4)21(25)23-22(24)26/h7,9-11,15H,8,12-13H2,1-6H3,(H,23,25,26)
InChIKeyRBWGESXLGALITQ-UHFFFAOYSA-N
MW370.49 g/mol
LogP3.81
Rot. Bonds7

About 6-[(3,5-dimethylphenyl)methyl]-1-(3-methylbut-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione

6-[(3,5-dimethylphenyl)methyl]-1-(3-methylbut-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione (PubChem CID 501424) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is 6-[(3,5-dimethylphenyl)methyl]-1-(3-methylbut-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(3,5-dimethylphenyl)methyl]-1-(3-methylbut-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
PubChem CID501424
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name6-[(3,5-dimethylphenyl)methyl]-1-(3-methylbut-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
SMILESCC(C)=CCOCn1c(Cc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C22H30N2O3/c1-14(2)7-8-27-13-24-19(12-18-10-16(5)9-17(6)11-18)20(15(3)4)21(25)23-22(24)26/h7,9-11,15H,8,12-13H2,1-6H3,(H,23,25,26)
InChIKeyRBWGESXLGALITQ-UHFFFAOYSA-N
XLogP3.81
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.81
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-[(3,5-dimethylphenyl)methyl]-1-(3-methylbut-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 6-[(3,5-dimethylphenyl)methyl]-1-(3-methylbut-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione (CID 501424) is 6-[(3,5-dimethylphenyl)methyl]-1-(3-methylbut-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[(3,5-dimethylphenyl)methyl]-1-(3-methylbut-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 6-[(3,5-dimethylphenyl)methyl]-1-(3-methylbut-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione is CC(C)=CCOCn1c(Cc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 6-[(3,5-dimethylphenyl)methyl]-1-(3-methylbut-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione?
The InChIKey is RBWGESXLGALITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-14(2)7-8-27-13-24-19(12-18-10-16(5)9-17(6)11-18)20(15(3)4)21(25)23-22(24)26/h7,9-11,15H,8,12-13H2,1-6H3,(H,23,25,26).
What are the key properties of 6-[(3,5-dimethylphenyl)methyl]-1-(3-methylbut-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione?
6-[(3,5-dimethylphenyl)methyl]-1-(3-methylbut-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 370.49 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dimethylphenyl)methyl]-1-(3-methylbut-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 501424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).