ethyl 3-[[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]benzoate

C19H15ClN4O4S — CID 23488606

IUPACethyl 3-[[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(Sc3ccc(Cl)cc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C19H15ClN4O4S/c1-2-28-19(25)12-4-3-5-14(10-12)23-17-16(24(26)27)18(22-11-21-17)29-15-8-6-13(20)7-9-15/h3-11H,2H2,1H3,(H,21,22,23)
InChIKeyOENRJYULDUHCNS-UHFFFAOYSA-N
MW430.87 g/mol
LogP5.11
Rot. Bonds7

About ethyl 3-[[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]benzoate

ethyl 3-[[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 23488606) has the molecular formula C19H15ClN4O4S and a molecular weight of 430.87 g/mol. Its IUPAC name is ethyl 3-[[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]benzoate
PubChem CID23488606
Molecular FormulaC19H15ClN4O4S
Molecular Weight430.87 g/mol
Exact Mass430.05
IUPAC Nameethyl 3-[[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(Sc3ccc(Cl)cc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C19H15ClN4O4S/c1-2-28-19(25)12-4-3-5-14(10-12)23-17-16(24(26)27)18(22-11-21-17)29-15-8-6-13(20)7-9-15/h3-11H,2H2,1H3,(H,21,22,23)
InChIKeyOENRJYULDUHCNS-UHFFFAOYSA-N
XLogP5.11
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.87
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate
CID 22531852
ethyl 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23487216
ethyl 3-[[5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]benzoate
CID 22526727
ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]benzoate
CID 23487418
ethyl 3-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533444
6-(4-chlorophenyl)sulfanyl-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23488538
N-(4-chlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22532952
ethyl 3-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22534844
ethyl 3-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538223
ethyl 4-[[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528970
ethyl 3-[(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)amino]benzoate
CID 23480002
1-[3-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]phenyl]ethanone
CID 22547377

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]benzoate (CID 23488606) is ethyl 3-[[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2ncnc(Sc3ccc(Cl)cc3)c2[N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]benzoate?
The InChIKey is OENRJYULDUHCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O4S/c1-2-28-19(25)12-4-3-5-14(10-12)23-17-16(24(26)27)18(22-11-21-17)29-15-8-6-13(20)7-9-15/h3-11H,2H2,1H3,(H,21,22,23).
What are the key properties of ethyl 3-[[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]benzoate?
ethyl 3-[[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 430.87 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 23488606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).