2-methoxyethyl (6R)-6-(2-chloro-6-fluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate

C18H20ClFN2O4 — CID 8649507

IUPAC2-methoxyethyl (6R)-6-(2-chloro-6-fluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
SMILESC=CCN1C(=O)N[C@@H](c2c(F)cccc2Cl)C(C(=O)OCCOC)=C1C
InChIInChI=1S/C18H20ClFN2O4/c1-4-8-22-11(2)14(17(23)26-10-9-25-3)16(21-18(22)24)15-12(19)6-5-7-13(15)20/h4-7,16H,1,8-10H2,2-3H3,(H,21,24)/t16-/m1/s1
InChIKeyMGKXTPOVANIWRX-MRXNPFEDSA-N
MW382.82 g/mol
LogP3.19
Rot. Bonds7

About 2-methoxyethyl (6R)-6-(2-chloro-6-fluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate

2-methoxyethyl (6R)-6-(2-chloro-6-fluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 8649507) has the molecular formula C18H20ClFN2O4 and a molecular weight of 382.82 g/mol. Its IUPAC name is 2-methoxyethyl (6R)-6-(2-chloro-6-fluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (6R)-6-(2-chloro-6-fluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID8649507
Molecular FormulaC18H20ClFN2O4
Molecular Weight382.82 g/mol
Exact Mass382.11
IUPAC Name2-methoxyethyl (6R)-6-(2-chloro-6-fluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
SMILESC=CCN1C(=O)N[C@@H](c2c(F)cccc2Cl)C(C(=O)OCCOC)=C1C
InChIInChI=1S/C18H20ClFN2O4/c1-4-8-22-11(2)14(17(23)26-10-9-25-3)16(21-18(22)24)15-12(19)6-5-7-13(15)20/h4-7,16H,1,8-10H2,2-3H3,(H,21,24)/t16-/m1/s1
InChIKeyMGKXTPOVANIWRX-MRXNPFEDSA-N
XLogP3.19
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.82
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl (6R)-6-(2-chloro-6-fluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxyethyl (6R)-6-(2-chloro-6-fluorophenyl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651185
methyl (6R)-6-(2,6-difluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 8649467
2-methoxyethyl (6S)-6-(3-fluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 8649496
2-methoxyethyl 3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 43001490
4-[(6R)-6-(2,6-difluorophenyl)-5-(2-methoxyethoxycarbonyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate
CID 8649757
2-ethylsulfanylethyl (6R)-6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7013132
methyl (6S)-6-(2-chloro-6-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 26002299
methyl (6S)-6-(2,6-difluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 41037130
2-methoxyethyl (6S)-6-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8649882
2-methoxyethyl 3-benzyl-6-(2-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3423903
ethyl (6R)-6-(2-chloro-6-fluorophenyl)-3-(4-chlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2538076
methyl (6R)-6-(4-chlorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 40699241

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (6R)-6-(2-chloro-6-fluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl (6R)-6-(2-chloro-6-fluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 8649507) is 2-methoxyethyl (6R)-6-(2-chloro-6-fluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl (6R)-6-(2-chloro-6-fluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl (6R)-6-(2-chloro-6-fluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)N[C@@H](c2c(F)cccc2Cl)C(C(=O)OCCOC)=C1C.
What is the InChIKey of 2-methoxyethyl (6R)-6-(2-chloro-6-fluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is MGKXTPOVANIWRX-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20ClFN2O4/c1-4-8-22-11(2)14(17(23)26-10-9-25-3)16(21-18(22)24)15-12(19)6-5-7-13(15)20/h4-7,16H,1,8-10H2,2-3H3,(H,21,24)/t16-/m1/s1.
What are the key properties of 2-methoxyethyl (6R)-6-(2-chloro-6-fluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?
2-methoxyethyl (6R)-6-(2-chloro-6-fluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 382.82 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (6R)-6-(2-chloro-6-fluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 8649507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).