2-methoxyethyl 5-cyano-4-(3,5-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate

C16H15Cl2N3O4 — CID 10110543

IUPAC2-methoxyethyl 5-cyano-4-(3,5-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate
SMILESCOCCOC(=O)N1C(=O)NC(C)=C(C#N)C1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H15Cl2N3O4/c1-9-13(8-19)14(10-5-11(17)7-12(18)6-10)21(15(22)20-9)16(23)25-4-3-24-2/h5-7,14H,3-4H2,1-2H3,(H,20,22)
InChIKeyXAJFAGUADUCWNH-UHFFFAOYSA-N
MW384.22 g/mol
LogP3.64
Rot. Bonds4

About 2-methoxyethyl 5-cyano-4-(3,5-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate

2-methoxyethyl 5-cyano-4-(3,5-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate (PubChem CID 10110543) has the molecular formula C16H15Cl2N3O4 and a molecular weight of 384.22 g/mol. Its IUPAC name is 2-methoxyethyl 5-cyano-4-(3,5-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-cyano-4-(3,5-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate
PubChem CID10110543
Molecular FormulaC16H15Cl2N3O4
Molecular Weight384.22 g/mol
Exact Mass383.04
IUPAC Name2-methoxyethyl 5-cyano-4-(3,5-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate
SMILESCOCCOC(=O)N1C(=O)NC(C)=C(C#N)C1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H15Cl2N3O4/c1-9-13(8-19)14(10-5-11(17)7-12(18)6-10)21(15(22)20-9)16(23)25-4-3-24-2/h5-7,14H,3-4H2,1-2H3,(H,20,22)
InChIKeyXAJFAGUADUCWNH-UHFFFAOYSA-N
XLogP3.64
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.22
LogP ≤ 53.64
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 2-methoxyethyl 5-cyano-4-(3,5-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate?
The IUPAC name of 2-methoxyethyl 5-cyano-4-(3,5-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate (CID 10110543) is 2-methoxyethyl 5-cyano-4-(3,5-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-cyano-4-(3,5-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-cyano-4-(3,5-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate is COCCOC(=O)N1C(=O)NC(C)=C(C#N)C1c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-methoxyethyl 5-cyano-4-(3,5-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate?
The InChIKey is XAJFAGUADUCWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3O4/c1-9-13(8-19)14(10-5-11(17)7-12(18)6-10)21(15(22)20-9)16(23)25-4-3-24-2/h5-7,14H,3-4H2,1-2H3,(H,20,22).
What are the key properties of 2-methoxyethyl 5-cyano-4-(3,5-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate?
2-methoxyethyl 5-cyano-4-(3,5-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate has a molecular weight of 384.22 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-cyano-4-(3,5-dichlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate is sourced from PubChem (CID 10110543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).