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

C17H18ClN3O5 — CID 9449592

IUPACethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
SMILESC=CCN1C(=O)N[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C(C(=O)OCC)=C1C
InChIInChI=1S/C17H18ClN3O5/c1-4-8-20-10(3)14(16(22)26-5-2)15(19-17(20)23)11-6-7-12(18)13(9-11)21(24)25/h4,6-7,9,15H,1,5,8H2,2-3H3,(H,19,23)/t15-/m1/s1
InChIKeyVXCLEIXVFFVSOA-OAHLLOKOSA-N
MW379.80 g/mol
LogP3.34
Rot. Bonds6

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

ethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 9449592) has the molecular formula C17H18ClN3O5 and a molecular weight of 379.80 g/mol. Its IUPAC name is ethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID9449592
Molecular FormulaC17H18ClN3O5
Molecular Weight379.80 g/mol
Exact Mass379.09
IUPAC Nameethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
SMILESC=CCN1C(=O)N[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C(C(=O)OCC)=C1C
InChIInChI=1S/C17H18ClN3O5/c1-4-8-20-10(3)14(16(22)26-5-2)15(19-17(20)23)11-6-7-12(18)13(9-11)21(24)25/h4,6-7,9,15H,1,5,8H2,2-3H3,(H,19,23)/t15-/m1/s1
InChIKeyVXCLEIXVFFVSOA-OAHLLOKOSA-N
XLogP3.34
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-benzyl-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 18267495
ethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-(pyridin-3-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 51963139
ethyl 4-[[cyclohexyl(methyl)amino]methyl]-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42821357
ethyl (6S)-6-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 8861029
methyl (6R)-6-(4-chlorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 40699241
ethyl (4R)-4-(4-chloro-3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1297413
ethyl (6S)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7035376
ethyl (6R)-3-(2-hydroxyethyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 672896
ethyl 4-[[4-(cyclobutanecarbonyl)piperazin-1-yl]methyl]-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42821631
ethyl 6-(3,4-dichlorophenyl)-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42821649
ethyl (6S)-3-benzyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192383
ethyl 3-benzyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3095890

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 9449592) is ethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)N[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C(C(=O)OCC)=C1C.
What is the InChIKey of ethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is VXCLEIXVFFVSOA-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18ClN3O5/c1-4-8-20-10(3)14(16(22)26-5-2)15(19-17(20)23)11-6-7-12(18)13(9-11)21(24)25/h4,6-7,9,15H,1,5,8H2,2-3H3,(H,19,23)/t15-/m1/s1.
What are the key properties of ethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 379.80 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 9449592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).