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

C15H16Cl2N2O4 — CID 58970680

IUPAC1-methoxyethyl 4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(C)OC(=O)C1=C(C)NC(=O)NC1c1cccc(Cl)c1Cl
InChIInChI=1S/C15H16Cl2N2O4/c1-7-11(14(20)23-8(2)22-3)13(19-15(21)18-7)9-5-4-6-10(16)12(9)17/h4-6,8,13H,1-3H3,(H2,18,19,21)
InChIKeyZMWJTKXNXSEZRP-UHFFFAOYSA-N
MW359.21 g/mol
LogP3.16
Rot. Bonds4

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

1-methoxyethyl 4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 58970680) has the molecular formula C15H16Cl2N2O4 and a molecular weight of 359.21 g/mol. Its IUPAC name is 1-methoxyethyl 4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name1-methoxyethyl 4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID58970680
Molecular FormulaC15H16Cl2N2O4
Molecular Weight359.21 g/mol
Exact Mass358.05
IUPAC Name1-methoxyethyl 4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(C)OC(=O)C1=C(C)NC(=O)NC1c1cccc(Cl)c1Cl
InChIInChI=1S/C15H16Cl2N2O4/c1-7-11(14(20)23-8(2)22-3)13(19-15(21)18-7)9-5-4-6-10(16)12(9)17/h4-6,8,13H,1-3H3,(H2,18,19,21)
InChIKeyZMWJTKXNXSEZRP-UHFFFAOYSA-N
XLogP3.16
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid
CID 53426134
[(2S)-butan-2-yl] (4R)-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 717429
propan-2-yl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3131446
2-methylpropyl (4S)-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 722624
propan-2-yl 6-butyl-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843019
propan-2-yl 4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854869
methyl (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 799405
2-methoxyethyl (4S)-4-(2,3-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7323913
cyclopentyl 4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2847451
propan-2-yl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3854390
propan-2-yl 4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854514
[(2S)-butan-2-yl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 722790

Frequently Asked Questions

What is the IUPAC name of 1-methoxyethyl 4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 1-methoxyethyl 4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 58970680) is 1-methoxyethyl 4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 1-methoxyethyl 4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 1-methoxyethyl 4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(C)OC(=O)C1=C(C)NC(=O)NC1c1cccc(Cl)c1Cl.
What is the InChIKey of 1-methoxyethyl 4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZMWJTKXNXSEZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2O4/c1-7-11(14(20)23-8(2)22-3)13(19-15(21)18-7)9-5-4-6-10(16)12(9)17/h4-6,8,13H,1-3H3,(H2,18,19,21).
What are the key properties of 1-methoxyethyl 4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
1-methoxyethyl 4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 359.21 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyethyl 4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 58970680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).