dimethyl (6S)-3-(4-chlorophenyl)-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate

C20H16ClN3O7 — CID 95384590

IUPACdimethyl (6S)-3-(4-chlorophenyl)-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Cl)cc2)C(=O)N[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H16ClN3O7/c1-30-18(25)15-16(11-4-3-5-14(10-11)24(28)29)22-20(27)23(17(15)19(26)31-2)13-8-6-12(21)7-9-13/h3-10,16H,1-2H3,(H,22,27)/t16-/m0/s1
InChIKeyGJIITPITEARHMD-INIZCTEOSA-N
MW445.82 g/mol
LogP3.12
Rot. Bonds5

About dimethyl (6S)-3-(4-chlorophenyl)-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate

dimethyl (6S)-3-(4-chlorophenyl)-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate (PubChem CID 95384590) has the molecular formula C20H16ClN3O7 and a molecular weight of 445.82 g/mol. Its IUPAC name is dimethyl (6S)-3-(4-chlorophenyl)-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (6S)-3-(4-chlorophenyl)-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate
PubChem CID95384590
Molecular FormulaC20H16ClN3O7
Molecular Weight445.82 g/mol
Exact Mass445.07
IUPAC Namedimethyl (6S)-3-(4-chlorophenyl)-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Cl)cc2)C(=O)N[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H16ClN3O7/c1-30-18(25)15-16(11-4-3-5-14(10-11)24(28)29)22-20(27)23(17(15)19(26)31-2)13-8-6-12(21)7-9-13/h3-10,16H,1-2H3,(H,22,27)/t16-/m0/s1
InChIKeyGJIITPITEARHMD-INIZCTEOSA-N
XLogP3.12
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.82
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of dimethyl (6S)-3-(4-chlorophenyl)-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate?
The IUPAC name of dimethyl (6S)-3-(4-chlorophenyl)-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate (CID 95384590) is dimethyl (6S)-3-(4-chlorophenyl)-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (6S)-3-(4-chlorophenyl)-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate?
The canonical SMILES for dimethyl (6S)-3-(4-chlorophenyl)-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(Cl)cc2)C(=O)N[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of dimethyl (6S)-3-(4-chlorophenyl)-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate?
The InChIKey is GJIITPITEARHMD-INIZCTEOSA-N. The full InChI is InChI=1S/C20H16ClN3O7/c1-30-18(25)15-16(11-4-3-5-14(10-11)24(28)29)22-20(27)23(17(15)19(26)31-2)13-8-6-12(21)7-9-13/h3-10,16H,1-2H3,(H,22,27)/t16-/m0/s1.
What are the key properties of dimethyl (6S)-3-(4-chlorophenyl)-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate?
dimethyl (6S)-3-(4-chlorophenyl)-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate has a molecular weight of 445.82 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (6S)-3-(4-chlorophenyl)-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate is sourced from PubChem (CID 95384590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).