2-methoxyethyl (4S)-4-[3-(4-chlorophenoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H21ClN2O5 — CID 7796996

IUPAC2-methoxyethyl (4S)-4-[3-(4-chlorophenoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H21ClN2O5/c1-13-18(20(25)28-11-10-27-2)19(24-21(26)23-13)14-4-3-5-17(12-14)29-16-8-6-15(22)7-9-16/h3-9,12,19H,10-11H2,1-2H3,(H2,23,24,26)/t19-/m0/s1
InChIKeyAVMYWSYJUYRMHQ-IBGZPJMESA-N
MW416.86 g/mol
LogP3.95
Rot. Bonds7

About 2-methoxyethyl (4S)-4-[3-(4-chlorophenoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-methoxyethyl (4S)-4-[3-(4-chlorophenoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7796996) has the molecular formula C21H21ClN2O5 and a molecular weight of 416.86 g/mol. Its IUPAC name is 2-methoxyethyl (4S)-4-[3-(4-chlorophenoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (4S)-4-[3-(4-chlorophenoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7796996
Molecular FormulaC21H21ClN2O5
Molecular Weight416.86 g/mol
Exact Mass416.11
IUPAC Name2-methoxyethyl (4S)-4-[3-(4-chlorophenoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H21ClN2O5/c1-13-18(20(25)28-11-10-27-2)19(24-21(26)23-13)14-4-3-5-17(12-14)29-16-8-6-15(22)7-9-16/h3-9,12,19H,10-11H2,1-2H3,(H2,23,24,26)/t19-/m0/s1
InChIKeyAVMYWSYJUYRMHQ-IBGZPJMESA-N
XLogP3.95
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl (4S)-4-[3-(4-chlorophenoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

2-methoxyethyl (4S)-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7111647
2-methoxyethyl (4R)-4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7066570
2-methoxyethyl (4S)-6-methyl-4-naphthalen-2-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8811004
ethyl (4S)-4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691118
2-methylsulfanylethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855403
2-methoxyethyl 4-[4-[4-[4-[5-(2-methoxyethoxycarbonyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]butoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21235523
2-phenoxyethyl (4R)-4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102813
2-phenylethyl 4-(3-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855740
2-phenylethyl (4S)-4-(3-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1268701
2-phenylethyl (4S)-6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1110660
cyclohexylmethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855594
2,2,2-trifluoroethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855872

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (4S)-4-[3-(4-chlorophenoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl (4S)-4-[3-(4-chlorophenoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7796996) is 2-methoxyethyl (4S)-4-[3-(4-chlorophenoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl (4S)-4-[3-(4-chlorophenoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl (4S)-4-[3-(4-chlorophenoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(Oc2ccc(Cl)cc2)c1.
What is the InChIKey of 2-methoxyethyl (4S)-4-[3-(4-chlorophenoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is AVMYWSYJUYRMHQ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21ClN2O5/c1-13-18(20(25)28-11-10-27-2)19(24-21(26)23-13)14-4-3-5-17(12-14)29-16-8-6-15(22)7-9-16/h3-9,12,19H,10-11H2,1-2H3,(H2,23,24,26)/t19-/m0/s1.
What are the key properties of 2-methoxyethyl (4S)-4-[3-(4-chlorophenoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-methoxyethyl (4S)-4-[3-(4-chlorophenoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 416.86 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (4S)-4-[3-(4-chlorophenoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7796996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).