2-methoxyethyl 6-(5-bromo-2-fluorophenyl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C18H20BrFN2O4 — CID 43012192

IUPAC2-methoxyethyl 6-(5-bromo-2-fluorophenyl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(C2CC2)C(=O)NC1c1cc(Br)ccc1F
InChIInChI=1S/C18H20BrFN2O4/c1-10-15(17(23)26-8-7-25-2)16(13-9-11(19)3-6-14(13)20)21-18(24)22(10)12-4-5-12/h3,6,9,12,16H,4-5,7-8H2,1-2H3,(H,21,24)
InChIKeyZKEQGJRNLHLGFF-UHFFFAOYSA-N
MW427.27 g/mol
LogP3.28
Rot. Bonds6

About 2-methoxyethyl 6-(5-bromo-2-fluorophenyl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

2-methoxyethyl 6-(5-bromo-2-fluorophenyl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 43012192) has the molecular formula C18H20BrFN2O4 and a molecular weight of 427.27 g/mol. Its IUPAC name is 2-methoxyethyl 6-(5-bromo-2-fluorophenyl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 6-(5-bromo-2-fluorophenyl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID43012192
Molecular FormulaC18H20BrFN2O4
Molecular Weight427.27 g/mol
Exact Mass426.06
IUPAC Name2-methoxyethyl 6-(5-bromo-2-fluorophenyl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(C2CC2)C(=O)NC1c1cc(Br)ccc1F
InChIInChI=1S/C18H20BrFN2O4/c1-10-15(17(23)26-8-7-25-2)16(13-9-11(19)3-6-14(13)20)21-18(24)22(10)12-4-5-12/h3,6,9,12,16H,4-5,7-8H2,1-2H3,(H,21,24)
InChIKeyZKEQGJRNLHLGFF-UHFFFAOYSA-N
XLogP3.28
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.27
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 6-(5-bromo-2-fluorophenyl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-methoxyethyl 3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 43001490
2-methoxyethyl (6S)-6-(4-chlorophenyl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651181
2-methoxyethyl (6S)-3-cyclopropyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651172
2-methoxyethyl (6R)-6-(2-chloro-6-fluorophenyl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651185
2-methoxyethyl (6S)-3-cyclopropyl-6-(2,3-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651224
2-methoxyethyl (6R)-3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651193
ethyl (6R)-3-cyclopropyl-6-(2,4-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651025
2-methoxyethyl (6S)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9087175
ethyl (6R)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651048
ethyl (6S)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651049
2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8862926
2-methoxyethyl 3-benzyl-6-(2-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3423903

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 6-(5-bromo-2-fluorophenyl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl 6-(5-bromo-2-fluorophenyl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 43012192) is 2-methoxyethyl 6-(5-bromo-2-fluorophenyl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl 6-(5-bromo-2-fluorophenyl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 6-(5-bromo-2-fluorophenyl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)N(C2CC2)C(=O)NC1c1cc(Br)ccc1F.
What is the InChIKey of 2-methoxyethyl 6-(5-bromo-2-fluorophenyl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is ZKEQGJRNLHLGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN2O4/c1-10-15(17(23)26-8-7-25-2)16(13-9-11(19)3-6-14(13)20)21-18(24)22(10)12-4-5-12/h3,6,9,12,16H,4-5,7-8H2,1-2H3,(H,21,24).
What are the key properties of 2-methoxyethyl 6-(5-bromo-2-fluorophenyl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
2-methoxyethyl 6-(5-bromo-2-fluorophenyl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 427.27 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 6-(5-bromo-2-fluorophenyl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 43012192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).