but-2-enyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H16Cl2N2O3 — CID 2855705

IUPACbut-2-enyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC=CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H16Cl2N2O3/c1-3-4-7-23-15(21)13-9(2)19-16(22)20-14(13)11-6-5-10(17)8-12(11)18/h3-6,8,14H,7H2,1-2H3,(H2,19,20,22)
InChIKeyZFYYISFNPWTRFI-UHFFFAOYSA-N
MW355.22 g/mol
LogP3.74
Rot. Bonds4

About but-2-enyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

but-2-enyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2855705) has the molecular formula C16H16Cl2N2O3 and a molecular weight of 355.22 g/mol. Its IUPAC name is but-2-enyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebut-2-enyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2855705
Molecular FormulaC16H16Cl2N2O3
Molecular Weight355.22 g/mol
Exact Mass354.05
IUPAC Namebut-2-enyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC=CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H16Cl2N2O3/c1-3-4-7-23-15(21)13-9(2)19-16(22)20-14(13)11-6-5-10(17)8-12(11)18/h3-6,8,14H,7H2,1-2H3,(H2,19,20,22)
InChIKeyZFYYISFNPWTRFI-UHFFFAOYSA-N
XLogP3.74
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze but-2-enyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2817097
pentyl (4R)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102980
[(E)-but-2-enyl] (4S)-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102936
propan-2-yl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3131446
cyclooctyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3122667
[(Z)-but-2-enyl] (4R)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92911546
prop-2-enyl (4R)-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7182264
[(E)-but-2-enyl] (4S)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7115326
ethyl (4S)-4-(5-chloro-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 893219
[(E)-but-2-enyl] 4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5287257
2-methylpropyl (4S)-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 722624
2-methoxyethyl (4S)-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7111647

Frequently Asked Questions

What is the IUPAC name of but-2-enyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of but-2-enyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2855705) is but-2-enyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for but-2-enyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for but-2-enyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC=CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Cl)cc1Cl.
What is the InChIKey of but-2-enyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZFYYISFNPWTRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2O3/c1-3-4-7-23-15(21)13-9(2)19-16(22)20-14(13)11-6-5-10(17)8-12(11)18/h3-6,8,14H,7H2,1-2H3,(H2,19,20,22).
What are the key properties of but-2-enyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
but-2-enyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 355.22 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2855705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).