ethyl (6R)-4-[(2-chlorophenoxy)methyl]-3-ethyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C22H22ClN3O6 — CID 93158583

IUPACethyl (6R)-4-[(2-chlorophenoxy)methyl]-3-ethyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2ccccc2Cl)N(CC)C(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H22ClN3O6/c1-3-25-17(13-32-18-8-6-5-7-16(18)23)19(21(27)31-4-2)20(24-22(25)28)14-9-11-15(12-10-14)26(29)30/h5-12,20H,3-4,13H2,1-2H3,(H,24,28)/t20-/m1/s1
InChIKeyAAVITYRWNFHPNO-HXUWFJFHSA-N
MW459.89 g/mol
LogP4.23
Rot. Bonds8

About ethyl (6R)-4-[(2-chlorophenoxy)methyl]-3-ethyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-4-[(2-chlorophenoxy)methyl]-3-ethyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93158583) has the molecular formula C22H22ClN3O6 and a molecular weight of 459.89 g/mol. Its IUPAC name is ethyl (6R)-4-[(2-chlorophenoxy)methyl]-3-ethyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-4-[(2-chlorophenoxy)methyl]-3-ethyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93158583
Molecular FormulaC22H22ClN3O6
Molecular Weight459.89 g/mol
Exact Mass459.12
IUPAC Nameethyl (6R)-4-[(2-chlorophenoxy)methyl]-3-ethyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2ccccc2Cl)N(CC)C(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H22ClN3O6/c1-3-25-17(13-32-18-8-6-5-7-16(18)23)19(21(27)31-4-2)20(24-22(25)28)14-9-11-15(12-10-14)26(29)30/h5-12,20H,3-4,13H2,1-2H3,(H,24,28)/t20-/m1/s1
InChIKeyAAVITYRWNFHPNO-HXUWFJFHSA-N
XLogP4.23
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.89
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (6R)-4-[(2-chlorophenoxy)methyl]-3-ethyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (6S)-4-[(2-chlorophenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158350
ethyl 4-[(2-chlorophenoxy)methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46149333
ethyl (6S)-3-benzyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192383
ethyl (6R)-6-(2-chlorophenyl)-3-ethyl-4-[(2-fluorophenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158183
2-phenoxyethyl (6R)-3-ethyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2167232
ethyl (6R)-3-(2-hydroxyethyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 672896
ethyl (6S)-3-butyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 32955023
ethyl 3-ethyl-4-methyl-6-[3-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 23987006
ethyl 3-ethyl-4-[(2-fluorophenoxy)methyl]-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 46002894
ethyl (6S)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7035376
ethyl 6-(2-chlorophenyl)-3-ethyl-2-oxo-4-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 5149437
ethyl (6S)-4-methyl-6-(4-nitrophenyl)-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 11944220

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-4-[(2-chlorophenoxy)methyl]-3-ethyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-4-[(2-chlorophenoxy)methyl]-3-ethyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93158583) is ethyl (6R)-4-[(2-chlorophenoxy)methyl]-3-ethyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-4-[(2-chlorophenoxy)methyl]-3-ethyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-4-[(2-chlorophenoxy)methyl]-3-ethyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(COc2ccccc2Cl)N(CC)C(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (6R)-4-[(2-chlorophenoxy)methyl]-3-ethyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is AAVITYRWNFHPNO-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22ClN3O6/c1-3-25-17(13-32-18-8-6-5-7-16(18)23)19(21(27)31-4-2)20(24-22(25)28)14-9-11-15(12-10-14)26(29)30/h5-12,20H,3-4,13H2,1-2H3,(H,24,28)/t20-/m1/s1.
What are the key properties of ethyl (6R)-4-[(2-chlorophenoxy)methyl]-3-ethyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-4-[(2-chlorophenoxy)methyl]-3-ethyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 459.89 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-4-[(2-chlorophenoxy)methyl]-3-ethyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93158583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).