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

C21H28N2O3 — CID 501418

IUPAC6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-(3-methylbut-2-enoxymethyl)pyrimidine-2,4-dione
SMILESCCc1c(Cc2cc(C)cc(C)c2)n(COCC=C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H28N2O3/c1-6-18-19(12-17-10-15(4)9-16(5)11-17)23(21(25)22-20(18)24)13-26-8-7-14(2)3/h7,9-11H,6,8,12-13H2,1-5H3,(H,22,24,25)
InChIKeyICHBXWAQOFEBAU-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.25
Rot. Bonds7

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

6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-(3-methylbut-2-enoxymethyl)pyrimidine-2,4-dione (PubChem CID 501418) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-(3-methylbut-2-enoxymethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-(3-methylbut-2-enoxymethyl)pyrimidine-2,4-dione
PubChem CID501418
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-(3-methylbut-2-enoxymethyl)pyrimidine-2,4-dione
SMILESCCc1c(Cc2cc(C)cc(C)c2)n(COCC=C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H28N2O3/c1-6-18-19(12-17-10-15(4)9-16(5)11-17)23(21(25)22-20(18)24)13-26-8-7-14(2)3/h7,9-11H,6,8,12-13H2,1-5H3,(H,22,24,25)
InChIKeyICHBXWAQOFEBAU-UHFFFAOYSA-N
XLogP3.25
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.25
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]-5-ethyl-1-(3-methylbut-2-enoxymethyl)pyrimidine-2,4-dione?
The IUPAC name of 6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-(3-methylbut-2-enoxymethyl)pyrimidine-2,4-dione (CID 501418) is 6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-(3-methylbut-2-enoxymethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-(3-methylbut-2-enoxymethyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-(3-methylbut-2-enoxymethyl)pyrimidine-2,4-dione is CCc1c(Cc2cc(C)cc(C)c2)n(COCC=C(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-(3-methylbut-2-enoxymethyl)pyrimidine-2,4-dione?
The InChIKey is ICHBXWAQOFEBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-6-18-19(12-17-10-15(4)9-16(5)11-17)23(21(25)22-20(18)24)13-26-8-7-14(2)3/h7,9-11H,6,8,12-13H2,1-5H3,(H,22,24,25).
What are the key properties of 6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-(3-methylbut-2-enoxymethyl)pyrimidine-2,4-dione?
6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-(3-methylbut-2-enoxymethyl)pyrimidine-2,4-dione has a molecular weight of 356.47 g/mol, XLogP of 3.25, 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]-5-ethyl-1-(3-methylbut-2-enoxymethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 501418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).