1-[2-[(3,5-dimethylphenyl)methoxy]ethoxymethyl]-5-methylpyrimidine-2,4-dione

C17H22N2O4 — CID 4919986

IUPAC1-[2-[(3,5-dimethylphenyl)methoxy]ethoxymethyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cc(C)cc(COCCOCn2cc(C)c(=O)[nH]c2=O)c1
InChIInChI=1S/C17H22N2O4/c1-12-6-13(2)8-15(7-12)10-22-4-5-23-11-19-9-14(3)16(20)18-17(19)21/h6-9H,4-5,10-11H2,1-3H3,(H,18,20,21)
InChIKeyJKLQLNLVRGEJPC-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.65
Rot. Bonds7

About 1-[2-[(3,5-dimethylphenyl)methoxy]ethoxymethyl]-5-methylpyrimidine-2,4-dione

1-[2-[(3,5-dimethylphenyl)methoxy]ethoxymethyl]-5-methylpyrimidine-2,4-dione (PubChem CID 4919986) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 1-[2-[(3,5-dimethylphenyl)methoxy]ethoxymethyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-[(3,5-dimethylphenyl)methoxy]ethoxymethyl]-5-methylpyrimidine-2,4-dione
PubChem CID4919986
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name1-[2-[(3,5-dimethylphenyl)methoxy]ethoxymethyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cc(C)cc(COCCOCn2cc(C)c(=O)[nH]c2=O)c1
InChIInChI=1S/C17H22N2O4/c1-12-6-13(2)8-15(7-12)10-22-4-5-23-11-19-9-14(3)16(20)18-17(19)21/h6-9H,4-5,10-11H2,1-3H3,(H,18,20,21)
InChIKeyJKLQLNLVRGEJPC-UHFFFAOYSA-N
XLogP1.65
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[2-[(3,5-dimethylphenyl)methoxy]ethoxymethyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[2-[(3,5-dimethylphenyl)methoxy]ethoxymethyl]-5-methylpyrimidine-2,4-dione (CID 4919986) is 1-[2-[(3,5-dimethylphenyl)methoxy]ethoxymethyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-[(3,5-dimethylphenyl)methoxy]ethoxymethyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[2-[(3,5-dimethylphenyl)methoxy]ethoxymethyl]-5-methylpyrimidine-2,4-dione is Cc1cc(C)cc(COCCOCn2cc(C)c(=O)[nH]c2=O)c1.
What is the InChIKey of 1-[2-[(3,5-dimethylphenyl)methoxy]ethoxymethyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is JKLQLNLVRGEJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-12-6-13(2)8-15(7-12)10-22-4-5-23-11-19-9-14(3)16(20)18-17(19)21/h6-9H,4-5,10-11H2,1-3H3,(H,18,20,21).
What are the key properties of 1-[2-[(3,5-dimethylphenyl)methoxy]ethoxymethyl]-5-methylpyrimidine-2,4-dione?
1-[2-[(3,5-dimethylphenyl)methoxy]ethoxymethyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 318.37 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,5-dimethylphenyl)methoxy]ethoxymethyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 4919986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).