ethyl (6S)-3-(4-chlorophenyl)-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C20H18ClN3O5 — CID 2557603

IUPACethyl (6S)-3-(4-chlorophenyl)-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)N[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H18ClN3O5/c1-3-29-19(25)17-12(2)23(15-9-7-14(21)8-10-15)20(26)22-18(17)13-5-4-6-16(11-13)24(27)28/h4-11,18H,3H2,1-2H3,(H,22,26)/t18-/m0/s1
InChIKeyDLLVPWXQBBOKDE-SFHVURJKSA-N
MW415.83 g/mol
LogP4.36
Rot. Bonds5

About ethyl (6S)-3-(4-chlorophenyl)-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-3-(4-chlorophenyl)-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 2557603) has the molecular formula C20H18ClN3O5 and a molecular weight of 415.83 g/mol. Its IUPAC name is ethyl (6S)-3-(4-chlorophenyl)-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-3-(4-chlorophenyl)-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID2557603
Molecular FormulaC20H18ClN3O5
Molecular Weight415.83 g/mol
Exact Mass415.09
IUPAC Nameethyl (6S)-3-(4-chlorophenyl)-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)N[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H18ClN3O5/c1-3-29-19(25)17-12(2)23(15-9-7-14(21)8-10-15)20(26)22-18(17)13-5-4-6-16(11-13)24(27)28/h4-11,18H,3H2,1-2H3,(H,22,26)/t18-/m0/s1
InChIKeyDLLVPWXQBBOKDE-SFHVURJKSA-N
XLogP4.36
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 10916697
ethyl (6S)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7035376
dimethyl (6S)-3-(4-chlorophenyl)-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate
CID 95384590
ethyl 3-benzyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3095890
ethyl (6S)-3-(4-chlorophenyl)-6-[4-(4-methoxyphenoxy)-3-nitrophenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2537865
ethyl 3-(4-chlorophenyl)-6-[4-(4-methoxyphenoxy)-3-nitrophenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4832548
ethyl (4S)-6-amino-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7591960
diethyl 6-amino-5-carbamoyl-1-(4-chlorophenyl)-4-(3-nitrophenyl)-4H-pyridine-2,3-dicarboxylate
CID 139222661
ethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-3-(2-phenylethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 66572175
ethyl 3-methyl-6-(3-nitrophenyl)-2-oxo-4-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 614484
ethyl (6R)-6-(2-chloro-6-fluorophenyl)-3-(4-chlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2538076
ethyl (4S)-4-(3-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 741202

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-3-(4-chlorophenyl)-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-3-(4-chlorophenyl)-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 2557603) is ethyl (6S)-3-(4-chlorophenyl)-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-3-(4-chlorophenyl)-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-3-(4-chlorophenyl)-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)N[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl (6S)-3-(4-chlorophenyl)-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is DLLVPWXQBBOKDE-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18ClN3O5/c1-3-29-19(25)17-12(2)23(15-9-7-14(21)8-10-15)20(26)22-18(17)13-5-4-6-16(11-13)24(27)28/h4-11,18H,3H2,1-2H3,(H,22,26)/t18-/m0/s1.
What are the key properties of ethyl (6S)-3-(4-chlorophenyl)-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-3-(4-chlorophenyl)-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 415.83 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-3-(4-chlorophenyl)-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 2557603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).