6-[(3,5-dimethylphenyl)methyl]-5-propan-2-yl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione

C20H26N2O3 — CID 501423

IUPAC6-[(3,5-dimethylphenyl)methyl]-5-propan-2-yl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione
SMILESC=CCOCn1c(Cc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H26N2O3/c1-6-7-25-12-22-17(11-16-9-14(4)8-15(5)10-16)18(13(2)3)19(23)21-20(22)24/h6,8-10,13H,1,7,11-12H2,2-5H3,(H,21,23,24)
InChIKeyUDMGLORBANGVFE-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.03
Rot. Bonds7

About 6-[(3,5-dimethylphenyl)methyl]-5-propan-2-yl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione

6-[(3,5-dimethylphenyl)methyl]-5-propan-2-yl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione (PubChem CID 501423) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 6-[(3,5-dimethylphenyl)methyl]-5-propan-2-yl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(3,5-dimethylphenyl)methyl]-5-propan-2-yl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione
PubChem CID501423
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name6-[(3,5-dimethylphenyl)methyl]-5-propan-2-yl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione
SMILESC=CCOCn1c(Cc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H26N2O3/c1-6-7-25-12-22-17(11-16-9-14(4)8-15(5)10-16)18(13(2)3)19(23)21-20(22)24/h6,8-10,13H,1,7,11-12H2,2-5H3,(H,21,23,24)
InChIKeyUDMGLORBANGVFE-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
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-propan-2-yl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione?
The IUPAC name of 6-[(3,5-dimethylphenyl)methyl]-5-propan-2-yl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione (CID 501423) is 6-[(3,5-dimethylphenyl)methyl]-5-propan-2-yl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(3,5-dimethylphenyl)methyl]-5-propan-2-yl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-[(3,5-dimethylphenyl)methyl]-5-propan-2-yl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione is 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]-5-propan-2-yl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione?
The InChIKey is UDMGLORBANGVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-6-7-25-12-22-17(11-16-9-14(4)8-15(5)10-16)18(13(2)3)19(23)21-20(22)24/h6,8-10,13H,1,7,11-12H2,2-5H3,(H,21,23,24).
What are the key properties of 6-[(3,5-dimethylphenyl)methyl]-5-propan-2-yl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione?
6-[(3,5-dimethylphenyl)methyl]-5-propan-2-yl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione has a molecular weight of 342.44 g/mol, XLogP of 3.03, 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-propan-2-yl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 501423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).