6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione

C25H28N2O3 — CID 6480197

IUPAC6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione
SMILESCCc1c(Cc2cc(C)cc(C)c2)n(COC/C=C/c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H28N2O3/c1-4-22-23(16-21-14-18(2)13-19(3)15-21)27(25(29)26-24(22)28)17-30-12-8-11-20-9-6-5-7-10-20/h5-11,13-15H,4,12,16-17H2,1-3H3,(H,26,28,29)/b11-8+
InChIKeyMWKVXKKXNPMFNN-DHZHZOJOSA-N
MW404.51 g/mol
LogP3.99
Rot. Bonds8

About 6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione

6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione (PubChem CID 6480197) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione
PubChem CID6480197
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione
SMILESCCc1c(Cc2cc(C)cc(C)c2)n(COC/C=C/c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H28N2O3/c1-4-22-23(16-21-14-18(2)13-19(3)15-21)27(25(29)26-24(22)28)17-30-12-8-11-20-9-6-5-7-10-20/h5-11,13-15H,4,12,16-17H2,1-3H3,(H,26,28,29)/b11-8+
InChIKeyMWKVXKKXNPMFNN-DHZHZOJOSA-N
XLogP3.99
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione?
The IUPAC name of 6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione (CID 6480197) is 6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione is CCc1c(Cc2cc(C)cc(C)c2)n(COC/C=C/c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione?
The InChIKey is MWKVXKKXNPMFNN-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-4-22-23(16-21-14-18(2)13-19(3)15-21)27(25(29)26-24(22)28)17-30-12-8-11-20-9-6-5-7-10-20/h5-11,13-15H,4,12,16-17H2,1-3H3,(H,26,28,29)/b11-8+.
What are the key properties of 6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione?
6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione has a molecular weight of 404.51 g/mol, XLogP of 3.99, 8 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-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 6480197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).