6-(3,5-dimethylphenoxy)-5-propan-2-yl-1-prop-2-enylpyrimidine-2,4-dione

C18H22N2O3 — CID 22256580

IUPAC6-(3,5-dimethylphenoxy)-5-propan-2-yl-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(Oc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C18H22N2O3/c1-6-7-20-17(15(11(2)3)16(21)19-18(20)22)23-14-9-12(4)8-13(5)10-14/h6,8-11H,1,7H2,2-5H3,(H,19,21,22)
InChIKeyYCSNQOFWOBITMU-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.26
Rot. Bonds5

About 6-(3,5-dimethylphenoxy)-5-propan-2-yl-1-prop-2-enylpyrimidine-2,4-dione

6-(3,5-dimethylphenoxy)-5-propan-2-yl-1-prop-2-enylpyrimidine-2,4-dione (PubChem CID 22256580) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 6-(3,5-dimethylphenoxy)-5-propan-2-yl-1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3,5-dimethylphenoxy)-5-propan-2-yl-1-prop-2-enylpyrimidine-2,4-dione
PubChem CID22256580
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name6-(3,5-dimethylphenoxy)-5-propan-2-yl-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(Oc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C18H22N2O3/c1-6-7-20-17(15(11(2)3)16(21)19-18(20)22)23-14-9-12(4)8-13(5)10-14/h6,8-11H,1,7H2,2-5H3,(H,19,21,22)
InChIKeyYCSNQOFWOBITMU-UHFFFAOYSA-N
XLogP3.26
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(3,5-dimethylphenoxy)-5-propan-2-yl-1-prop-2-enylpyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylphenoxy)-5-propan-2-yl-1-prop-2-enylpyrimidine-2,4-dione?
The IUPAC name of 6-(3,5-dimethylphenoxy)-5-propan-2-yl-1-prop-2-enylpyrimidine-2,4-dione (CID 22256580) is 6-(3,5-dimethylphenoxy)-5-propan-2-yl-1-prop-2-enylpyrimidine-2,4-dione.
What is the SMILES notation for 6-(3,5-dimethylphenoxy)-5-propan-2-yl-1-prop-2-enylpyrimidine-2,4-dione?
The canonical SMILES for 6-(3,5-dimethylphenoxy)-5-propan-2-yl-1-prop-2-enylpyrimidine-2,4-dione is C=CCn1c(Oc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 6-(3,5-dimethylphenoxy)-5-propan-2-yl-1-prop-2-enylpyrimidine-2,4-dione?
The InChIKey is YCSNQOFWOBITMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-6-7-20-17(15(11(2)3)16(21)19-18(20)22)23-14-9-12(4)8-13(5)10-14/h6,8-11H,1,7H2,2-5H3,(H,19,21,22).
What are the key properties of 6-(3,5-dimethylphenoxy)-5-propan-2-yl-1-prop-2-enylpyrimidine-2,4-dione?
6-(3,5-dimethylphenoxy)-5-propan-2-yl-1-prop-2-enylpyrimidine-2,4-dione has a molecular weight of 314.39 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylphenoxy)-5-propan-2-yl-1-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 22256580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).