5-[4-(2,4-dimethylphenoxy)but-2-ynoxy]-1,3-dimethylpyrimidine-2,4-dione

C18H20N2O4 — CID 10687721

IUPAC5-[4-(2,4-dimethylphenoxy)but-2-ynoxy]-1,3-dimethylpyrimidine-2,4-dione
SMILESCc1ccc(OCC#CCOc2cn(C)c(=O)n(C)c2=O)c(C)c1
InChIInChI=1S/C18H20N2O4/c1-13-7-8-15(14(2)11-13)23-9-5-6-10-24-16-12-19(3)18(22)20(4)17(16)21/h7-8,11-12H,9-10H2,1-4H3
InChIKeyPVMONRGHSFGTNE-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.16
Rot. Bonds4

About 5-[4-(2,4-dimethylphenoxy)but-2-ynoxy]-1,3-dimethylpyrimidine-2,4-dione

5-[4-(2,4-dimethylphenoxy)but-2-ynoxy]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 10687721) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 5-[4-(2,4-dimethylphenoxy)but-2-ynoxy]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[4-(2,4-dimethylphenoxy)but-2-ynoxy]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID10687721
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name5-[4-(2,4-dimethylphenoxy)but-2-ynoxy]-1,3-dimethylpyrimidine-2,4-dione
SMILESCc1ccc(OCC#CCOc2cn(C)c(=O)n(C)c2=O)c(C)c1
InChIInChI=1S/C18H20N2O4/c1-13-7-8-15(14(2)11-13)23-9-5-6-10-24-16-12-19(3)18(22)20(4)17(16)21/h7-8,11-12H,9-10H2,1-4H3
InChIKeyPVMONRGHSFGTNE-UHFFFAOYSA-N
XLogP1.16
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[4-(2,4-dimethylphenoxy)but-2-ynoxy]-1,3-dimethylpyrimidine-2,4-dione with MolForge

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Related Compounds

2-[4-(2,4-dimethylphenoxy)but-2-ynylsulfanyl]-1-methylindole
CID 42598997
1-(fluoromethoxy)-2,4-dimethylbenzene
CID 58637499
3-[2-(2,4-dimethylphenoxy)ethyl]quinazolin-4-one
CID 973535
2-(2,4-dimethylphenoxy)-1-(1-methylpyrrol-2-yl)ethanone
CID 43411926
1-[2-(2,4-dimethylphenoxy)ethyl]-5,6-dimethylbenzimidazole
CID 16995013
2,4-dimethyl-1-prop-2-enoxybenzene
CID 3023179
3-(2,4-dimethylphenoxy)propan-1-amine
CID 14025831
1-(3-bromobutoxy)-2,4-dimethylbenzene
CID 141270255
1-[4-(2,4-dimethylphenoxy)butyl]-5,6-dimethylbenzimidazole
CID 16995055
7-[(2,4-dimethylphenoxy)methyl]-1,2,3-trimethylpyrrolo[2,3-c]pyridine
CID 11681486
2-[2-[(2,4-dimethylphenoxy)methyl]-1-methylimidazol-4-yl]ethanamine
CID 95466296
2-(2,4-dimethylphenoxy)-1-(4-methylphenyl)ethanone
CID 43411920

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,4-dimethylphenoxy)but-2-ynoxy]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[4-(2,4-dimethylphenoxy)but-2-ynoxy]-1,3-dimethylpyrimidine-2,4-dione (CID 10687721) is 5-[4-(2,4-dimethylphenoxy)but-2-ynoxy]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[4-(2,4-dimethylphenoxy)but-2-ynoxy]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[4-(2,4-dimethylphenoxy)but-2-ynoxy]-1,3-dimethylpyrimidine-2,4-dione is Cc1ccc(OCC#CCOc2cn(C)c(=O)n(C)c2=O)c(C)c1.
What is the InChIKey of 5-[4-(2,4-dimethylphenoxy)but-2-ynoxy]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is PVMONRGHSFGTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-13-7-8-15(14(2)11-13)23-9-5-6-10-24-16-12-19(3)18(22)20(4)17(16)21/h7-8,11-12H,9-10H2,1-4H3.
What are the key properties of 5-[4-(2,4-dimethylphenoxy)but-2-ynoxy]-1,3-dimethylpyrimidine-2,4-dione?
5-[4-(2,4-dimethylphenoxy)but-2-ynoxy]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 328.37 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,4-dimethylphenoxy)but-2-ynoxy]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 10687721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).