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

C18H20Cl2N2O4 — CID 8651224

IUPAC2-methoxyethyl (6S)-3-cyclopropyl-6-(2,3-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(C2CC2)C(=O)N[C@@H]1c1cccc(Cl)c1Cl
InChIInChI=1S/C18H20Cl2N2O4/c1-10-14(17(23)26-9-8-25-2)16(12-4-3-5-13(19)15(12)20)21-18(24)22(10)11-6-7-11/h3-5,11,16H,6-9H2,1-2H3,(H,21,24)/t16-/m1/s1
InChIKeyPCBSSTGMHIZNBJ-MRXNPFEDSA-N
MW399.27 g/mol
LogP3.69
Rot. Bonds6

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

2-methoxyethyl (6S)-3-cyclopropyl-6-(2,3-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 8651224) has the molecular formula C18H20Cl2N2O4 and a molecular weight of 399.27 g/mol. Its IUPAC name is 2-methoxyethyl (6S)-3-cyclopropyl-6-(2,3-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (6S)-3-cyclopropyl-6-(2,3-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID8651224
Molecular FormulaC18H20Cl2N2O4
Molecular Weight399.27 g/mol
Exact Mass398.08
IUPAC Name2-methoxyethyl (6S)-3-cyclopropyl-6-(2,3-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(C2CC2)C(=O)N[C@@H]1c1cccc(Cl)c1Cl
InChIInChI=1S/C18H20Cl2N2O4/c1-10-14(17(23)26-9-8-25-2)16(12-4-3-5-13(19)15(12)20)21-18(24)22(10)11-6-7-11/h3-5,11,16H,6-9H2,1-2H3,(H,21,24)/t16-/m1/s1
InChIKeyPCBSSTGMHIZNBJ-MRXNPFEDSA-N
XLogP3.69
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

ethyl 3-cyclopropyl-6-(2,3-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17499015
2-methoxyethyl (6R)-6-(2,3-dichlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449417
2-methoxyethyl (6R)-6-(2-chloro-6-fluorophenyl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651185
2-methoxyethyl 6-(2-chlorophenyl)-3-cyclopropyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 18092955
2-methoxyethyl (6S)-6-(4-chlorophenyl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651181
2-methoxyethyl 3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 43001490
2-methoxyethyl (6R)-6-(2-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2166543
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-(2,6-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651031
2-methoxyethyl (6S)-3-cyclopropyl-6-(2,6-dichlorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9087164
2-methoxyethyl (6S)-3-cyclopropyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651172
2-methoxyethyl (4S)-4-(2,3-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7323913

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (6S)-3-cyclopropyl-6-(2,3-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl (6S)-3-cyclopropyl-6-(2,3-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 8651224) is 2-methoxyethyl (6S)-3-cyclopropyl-6-(2,3-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl (6S)-3-cyclopropyl-6-(2,3-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl (6S)-3-cyclopropyl-6-(2,3-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)N(C2CC2)C(=O)N[C@@H]1c1cccc(Cl)c1Cl.
What is the InChIKey of 2-methoxyethyl (6S)-3-cyclopropyl-6-(2,3-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is PCBSSTGMHIZNBJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20Cl2N2O4/c1-10-14(17(23)26-9-8-25-2)16(12-4-3-5-13(19)15(12)20)21-18(24)22(10)11-6-7-11/h3-5,11,16H,6-9H2,1-2H3,(H,21,24)/t16-/m1/s1.
What are the key properties of 2-methoxyethyl (6S)-3-cyclopropyl-6-(2,3-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
2-methoxyethyl (6S)-3-cyclopropyl-6-(2,3-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 399.27 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (6S)-3-cyclopropyl-6-(2,3-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 8651224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).