1-[(Z)-but-2-enyl]-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione;3-(3-butyl-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl)oxy-5-methylbenzonitrile;1-but-2-ynyl-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione

C57H69N7O9 — CID 159689088

IUPAC1-[(Z)-but-2-enyl]-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione;3-(3-butyl-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl)oxy-5-methylbenzonitrile;1-but-2-ynyl-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione
SMILESC/C=C\Cn1c(Oc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O.CC#CCn1c(Oc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O.CCCCn1c(Oc2cc(C)cc(C#N)c2)c(C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C19H23N3O3.C19H24N2O3.C19H22N2O3/c1-5-6-7-22-18(16(12(2)3)17(23)21-19(22)24)25-15-9-13(4)8-14(10-15)11-20;2*1-6-7-8-21-18(16(12(2)3)17(22)20-19(21)23)24-15-10-13(4)9-14(5)11-15/h8-10,12H,5-7H2,1-4H3,(H,21,23,24);6-7,9-12H,8H2,1-5H3,(H,20,22,23);9-12H,8H2,1-5H3,(H,20,22,23)/b;7-6-;
InChIKeyMWEHRENGCMJAAD-IICHUWEQSA-N
MW996.22 g/mol
LogP10.17
Rot. Bonds15

About 1-[(Z)-but-2-enyl]-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione;3-(3-butyl-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl)oxy-5-methylbenzonitrile;1-but-2-ynyl-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione

1-[(Z)-but-2-enyl]-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione;3-(3-butyl-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl)oxy-5-methylbenzonitrile;1-but-2-ynyl-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione (PubChem CID 159689088) has the molecular formula C57H69N7O9 and a molecular weight of 996.22 g/mol. Its IUPAC name is 1-[(Z)-but-2-enyl]-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione;3-(3-butyl-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl)oxy-5-methylbenzonitrile;1-but-2-ynyl-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(Z)-but-2-enyl]-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione;3-(3-butyl-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl)oxy-5-methylbenzonitrile;1-but-2-ynyl-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione
PubChem CID159689088
Molecular FormulaC57H69N7O9
Molecular Weight996.22 g/mol
Exact Mass995.52
IUPAC Name1-[(Z)-but-2-enyl]-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione;3-(3-butyl-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl)oxy-5-methylbenzonitrile;1-but-2-ynyl-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione
SMILESC/C=C\Cn1c(Oc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O.CC#CCn1c(Oc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O.CCCCn1c(Oc2cc(C)cc(C#N)c2)c(C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C19H23N3O3.C19H24N2O3.C19H22N2O3/c1-5-6-7-22-18(16(12(2)3)17(23)21-19(22)24)25-15-9-13(4)8-14(10-15)11-20;2*1-6-7-8-21-18(16(12(2)3)17(22)20-19(21)23)24-15-10-13(4)9-14(5)11-15/h8-10,12H,5-7H2,1-4H3,(H,21,23,24);6-7,9-12H,8H2,1-5H3,(H,20,22,23);9-12H,8H2,1-5H3,(H,20,22,23)/b;7-6-;
InChIKeyMWEHRENGCMJAAD-IICHUWEQSA-N
XLogP10.17
TPSA216.06 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.22
LogP ≤ 510.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[(Z)-but-2-enyl]-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione;3-(3-butyl-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl)oxy-5-methylbenzonitrile;1-but-2-ynyl-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-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 1-[(Z)-but-2-enyl]-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione;3-(3-butyl-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl)oxy-5-methylbenzonitrile;1-but-2-ynyl-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 1-[(Z)-but-2-enyl]-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione;3-(3-butyl-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl)oxy-5-methylbenzonitrile;1-but-2-ynyl-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione (CID 159689088) is 1-[(Z)-but-2-enyl]-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione;3-(3-butyl-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl)oxy-5-methylbenzonitrile;1-but-2-ynyl-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(Z)-but-2-enyl]-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione;3-(3-butyl-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl)oxy-5-methylbenzonitrile;1-but-2-ynyl-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(Z)-but-2-enyl]-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione;3-(3-butyl-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl)oxy-5-methylbenzonitrile;1-but-2-ynyl-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione is C/C=C\Cn1c(Oc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O.CC#CCn1c(Oc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O.CCCCn1c(Oc2cc(C)cc(C#N)c2)c(C(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(Z)-but-2-enyl]-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione;3-(3-butyl-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl)oxy-5-methylbenzonitrile;1-but-2-ynyl-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione?
The InChIKey is MWEHRENGCMJAAD-IICHUWEQSA-N. The full InChI is InChI=1S/C19H23N3O3.C19H24N2O3.C19H22N2O3/c1-5-6-7-22-18(16(12(2)3)17(23)21-19(22)24)25-15-9-13(4)8-14(10-15)11-20;2*1-6-7-8-21-18(16(12(2)3)17(22)20-19(21)23)24-15-10-13(4)9-14(5)11-15/h8-10,12H,5-7H2,1-4H3,(H,21,23,24);6-7,9-12H,8H2,1-5H3,(H,20,22,23);9-12H,8H2,1-5H3,(H,20,22,23)/b;7-6-;.
What are the key properties of 1-[(Z)-but-2-enyl]-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione;3-(3-butyl-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl)oxy-5-methylbenzonitrile;1-but-2-ynyl-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione?
1-[(Z)-but-2-enyl]-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione;3-(3-butyl-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl)oxy-5-methylbenzonitrile;1-but-2-ynyl-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 996.22 g/mol, XLogP of 10.17, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-but-2-enyl]-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione;3-(3-butyl-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl)oxy-5-methylbenzonitrile;1-but-2-ynyl-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 159689088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).