methyl 4-[(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)amino]benzoate

C21H15N5O4S — CID 22533805

IUPACmethyl 4-[(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc(Sc3cccc4cccnc34)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H15N5O4S/c1-30-21(27)14-7-9-15(10-8-14)25-19-18(26(28)29)20(24-12-23-19)31-16-6-2-4-13-5-3-11-22-17(13)16/h2-12H,1H3,(H,23,24,25)
InChIKeyDHORGXYRLSDVBO-UHFFFAOYSA-N
MW433.45 g/mol
LogP4.61
Rot. Bonds6

About methyl 4-[(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)amino]benzoate

methyl 4-[(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)amino]benzoate (PubChem CID 22533805) has the molecular formula C21H15N5O4S and a molecular weight of 433.45 g/mol. Its IUPAC name is methyl 4-[(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)amino]benzoate
PubChem CID22533805
Molecular FormulaC21H15N5O4S
Molecular Weight433.45 g/mol
Exact Mass433.08
IUPAC Namemethyl 4-[(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc(Sc3cccc4cccnc34)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H15N5O4S/c1-30-21(27)14-7-9-15(10-8-14)25-19-18(26(28)29)20(24-12-23-19)31-16-6-2-4-13-5-3-11-22-17(13)16/h2-12H,1H3,(H,23,24,25)
InChIKeyDHORGXYRLSDVBO-UHFFFAOYSA-N
XLogP4.61
TPSA120.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

5-nitro-6-quinolin-8-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22538596
N-(3,4-dimethylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23484982
N,N-diethyl-4-[(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)amino]benzenesulfonamide
CID 22527927
N-(6-methyl-2-pyridinyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23480980
N'-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)benzohydrazide
CID 22535072
1-tert-butyl-2-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)hydrazine
CID 22537586
4,5-dimethyl-N-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine
CID 22534012
N-[(4-methoxyphenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23494750
N-(4-chloro-2-methylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23485196
8-(6-ethoxy-5-nitropyrimidin-4-yl)sulfanylquinoline
CID 22537288
methyl 4-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)oxybenzoate
CID 22544875
methyl 4-[[6-(2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22531913

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)amino]benzoate?
The IUPAC name of methyl 4-[(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)amino]benzoate (CID 22533805) is methyl 4-[(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for methyl 4-[(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)amino]benzoate?
The canonical SMILES for methyl 4-[(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)amino]benzoate is COC(=O)c1ccc(Nc2ncnc(Sc3cccc4cccnc34)c2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-[(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)amino]benzoate?
The InChIKey is DHORGXYRLSDVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O4S/c1-30-21(27)14-7-9-15(10-8-14)25-19-18(26(28)29)20(24-12-23-19)31-16-6-2-4-13-5-3-11-22-17(13)16/h2-12H,1H3,(H,23,24,25).
What are the key properties of methyl 4-[(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)amino]benzoate?
methyl 4-[(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)amino]benzoate has a molecular weight of 433.45 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 22533805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).