1-[(E)-but-2-enyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;6-[(3,5-dimethylphenyl)-fluoromethyl]-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione

C39H49FN4O6 — CID 161230792

IUPAC1-[(E)-but-2-enyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;6-[(3,5-dimethylphenyl)-fluoromethyl]-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
SMILESC/C=C/Cn1c(C(=O)c2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O.CCOCn1c(C(F)c2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H24N2O3.C19H25FN2O3/c1-6-7-8-22-17(16(12(2)3)19(24)21-20(22)25)18(23)15-10-13(4)9-14(5)11-15;1-6-25-10-22-17(15(11(2)3)18(23)21-19(22)24)16(20)14-8-12(4)7-13(5)9-14/h6-7,9-12H,8H2,1-5H3,(H,21,24,25);7-9,11,16H,6,10H2,1-5H3,(H,21,23,24)/b7-6+;
InChIKeyUYSLMNAQQRWDOG-UHDJGPCESA-N
MW688.84 g/mol
LogP6.41
Rot. Bonds11

About 1-[(E)-but-2-enyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;6-[(3,5-dimethylphenyl)-fluoromethyl]-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione

1-[(E)-but-2-enyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;6-[(3,5-dimethylphenyl)-fluoromethyl]-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione (PubChem CID 161230792) has the molecular formula C39H49FN4O6 and a molecular weight of 688.84 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;6-[(3,5-dimethylphenyl)-fluoromethyl]-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;6-[(3,5-dimethylphenyl)-fluoromethyl]-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
PubChem CID161230792
Molecular FormulaC39H49FN4O6
Molecular Weight688.84 g/mol
Exact Mass688.36
IUPAC Name1-[(E)-but-2-enyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;6-[(3,5-dimethylphenyl)-fluoromethyl]-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
SMILESC/C=C/Cn1c(C(=O)c2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O.CCOCn1c(C(F)c2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H24N2O3.C19H25FN2O3/c1-6-7-8-22-17(16(12(2)3)19(24)21-20(22)25)18(23)15-10-13(4)9-14(5)11-15;1-6-25-10-22-17(15(11(2)3)18(23)21-19(22)24)16(20)14-8-12(4)7-13(5)9-14/h6-7,9-12H,8H2,1-5H3,(H,21,24,25);7-9,11,16H,6,10H2,1-5H3,(H,21,23,24)/b7-6+;
InChIKeyUYSLMNAQQRWDOG-UHDJGPCESA-N
XLogP6.41
TPSA136.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.84
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(E)-but-2-enyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;6-[(3,5-dimethylphenyl)-fluoromethyl]-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;6-[(3,5-dimethylphenyl)-fluoromethyl]-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 1-[(E)-but-2-enyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;6-[(3,5-dimethylphenyl)-fluoromethyl]-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione (CID 161230792) is 1-[(E)-but-2-enyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;6-[(3,5-dimethylphenyl)-fluoromethyl]-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(E)-but-2-enyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;6-[(3,5-dimethylphenyl)-fluoromethyl]-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(E)-but-2-enyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;6-[(3,5-dimethylphenyl)-fluoromethyl]-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione is C/C=C/Cn1c(C(=O)c2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O.CCOCn1c(C(F)c2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(E)-but-2-enyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;6-[(3,5-dimethylphenyl)-fluoromethyl]-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione?
The InChIKey is UYSLMNAQQRWDOG-UHDJGPCESA-N. The full InChI is InChI=1S/C20H24N2O3.C19H25FN2O3/c1-6-7-8-22-17(16(12(2)3)19(24)21-20(22)25)18(23)15-10-13(4)9-14(5)11-15;1-6-25-10-22-17(15(11(2)3)18(23)21-19(22)24)16(20)14-8-12(4)7-13(5)9-14/h6-7,9-12H,8H2,1-5H3,(H,21,24,25);7-9,11,16H,6,10H2,1-5H3,(H,21,23,24)/b7-6+;.
What are the key properties of 1-[(E)-but-2-enyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;6-[(3,5-dimethylphenyl)-fluoromethyl]-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione?
1-[(E)-but-2-enyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;6-[(3,5-dimethylphenyl)-fluoromethyl]-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 688.84 g/mol, XLogP of 6.41, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;6-[(3,5-dimethylphenyl)-fluoromethyl]-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 161230792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).