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

C19H22N2O3 — CID 501420

IUPAC6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-(prop-2-ynoxymethyl)pyrimidine-2,4-dione
SMILESC#CCOCn1c(Cc2cc(C)cc(C)c2)c(CC)c(=O)[nH]c1=O
InChIInChI=1S/C19H22N2O3/c1-5-7-24-12-21-17(16(6-2)18(22)20-19(21)23)11-15-9-13(3)8-14(4)10-15/h1,8-10H,6-7,11-12H2,2-4H3,(H,20,22,23)
InChIKeyOSYLWZQRALKZFQ-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.91
Rot. Bonds6

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

6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-(prop-2-ynoxymethyl)pyrimidine-2,4-dione (PubChem CID 501420) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-(prop-2-ynoxymethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-(prop-2-ynoxymethyl)pyrimidine-2,4-dione
PubChem CID501420
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-(prop-2-ynoxymethyl)pyrimidine-2,4-dione
SMILESC#CCOCn1c(Cc2cc(C)cc(C)c2)c(CC)c(=O)[nH]c1=O
InChIInChI=1S/C19H22N2O3/c1-5-7-24-12-21-17(16(6-2)18(22)20-19(21)23)11-15-9-13(3)8-14(4)10-15/h1,8-10H,6-7,11-12H2,2-4H3,(H,20,22,23)
InChIKeyOSYLWZQRALKZFQ-UHFFFAOYSA-N
XLogP1.91
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-(prop-2-ynoxymethyl)pyrimidine-2,4-dione?
The IUPAC name of 6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-(prop-2-ynoxymethyl)pyrimidine-2,4-dione (CID 501420) is 6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-(prop-2-ynoxymethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-(prop-2-ynoxymethyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-(prop-2-ynoxymethyl)pyrimidine-2,4-dione is C#CCOCn1c(Cc2cc(C)cc(C)c2)c(CC)c(=O)[nH]c1=O.
What is the InChIKey of 6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-(prop-2-ynoxymethyl)pyrimidine-2,4-dione?
The InChIKey is OSYLWZQRALKZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-5-7-24-12-21-17(16(6-2)18(22)20-19(21)23)11-15-9-13(3)8-14(4)10-15/h1,8-10H,6-7,11-12H2,2-4H3,(H,20,22,23).
What are the key properties of 6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-(prop-2-ynoxymethyl)pyrimidine-2,4-dione?
6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-(prop-2-ynoxymethyl)pyrimidine-2,4-dione has a molecular weight of 326.40 g/mol, XLogP of 1.91, 6 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-(prop-2-ynoxymethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 501420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).