8-(6-ethoxy-5-nitropyrimidin-4-yl)sulfanylquinoline

C15H12N4O3S — CID 22537288

IUPAC8-(6-ethoxy-5-nitropyrimidin-4-yl)sulfanylquinoline
SMILESCCOc1ncnc(Sc2cccc3cccnc23)c1[N+](=O)[O-]
InChIInChI=1S/C15H12N4O3S/c1-2-22-14-13(19(20)21)15(18-9-17-14)23-11-7-3-5-10-6-4-8-16-12(10)11/h3-9H,2H2,1H3
InChIKeyVIUOKCPLVAPSIJ-UHFFFAOYSA-N
MW328.35 g/mol
LogP3.48
Rot. Bonds5

About 8-(6-ethoxy-5-nitropyrimidin-4-yl)sulfanylquinoline

8-(6-ethoxy-5-nitropyrimidin-4-yl)sulfanylquinoline (PubChem CID 22537288) has the molecular formula C15H12N4O3S and a molecular weight of 328.35 g/mol. Its IUPAC name is 8-(6-ethoxy-5-nitropyrimidin-4-yl)sulfanylquinoline.

Molecular Properties

Compound Name8-(6-ethoxy-5-nitropyrimidin-4-yl)sulfanylquinoline
PubChem CID22537288
Molecular FormulaC15H12N4O3S
Molecular Weight328.35 g/mol
Exact Mass328.06
IUPAC Name8-(6-ethoxy-5-nitropyrimidin-4-yl)sulfanylquinoline
SMILESCCOc1ncnc(Sc2cccc3cccnc23)c1[N+](=O)[O-]
InChIInChI=1S/C15H12N4O3S/c1-2-22-14-13(19(20)21)15(18-9-17-14)23-11-7-3-5-10-6-4-8-16-12(10)11/h3-9H,2H2,1H3
InChIKeyVIUOKCPLVAPSIJ-UHFFFAOYSA-N
XLogP3.48
TPSA91.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.48
H-Bond Donors ≤ 50
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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Related Compounds

8-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]sulfanylquinoline
CID 22539072
N-butyl-N-methyl-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23491870
1-tert-butyl-2-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)hydrazine
CID 22537586
N-[(4-methoxyphenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23494750
N-(6-methyl-2-pyridinyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23480980
N,N-diethyl-4-[(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)amino]benzenesulfonamide
CID 22527927
N-(3,4-dimethylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23484982
methyl 4-[(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)amino]benzoate
CID 22533805
4,5-dimethyl-N-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine
CID 22534012
N-[(2-chlorophenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 22538972
8-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)oxyquinoline
CID 23493774
N-(4-chloro-2-methylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23485196

Frequently Asked Questions

What is the IUPAC name of 8-(6-ethoxy-5-nitropyrimidin-4-yl)sulfanylquinoline?
The IUPAC name of 8-(6-ethoxy-5-nitropyrimidin-4-yl)sulfanylquinoline (CID 22537288) is 8-(6-ethoxy-5-nitropyrimidin-4-yl)sulfanylquinoline.
What is the SMILES notation for 8-(6-ethoxy-5-nitropyrimidin-4-yl)sulfanylquinoline?
The canonical SMILES for 8-(6-ethoxy-5-nitropyrimidin-4-yl)sulfanylquinoline is CCOc1ncnc(Sc2cccc3cccnc23)c1[N+](=O)[O-].
What is the InChIKey of 8-(6-ethoxy-5-nitropyrimidin-4-yl)sulfanylquinoline?
The InChIKey is VIUOKCPLVAPSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3S/c1-2-22-14-13(19(20)21)15(18-9-17-14)23-11-7-3-5-10-6-4-8-16-12(10)11/h3-9H,2H2,1H3.
What are the key properties of 8-(6-ethoxy-5-nitropyrimidin-4-yl)sulfanylquinoline?
8-(6-ethoxy-5-nitropyrimidin-4-yl)sulfanylquinoline has a molecular weight of 328.35 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-ethoxy-5-nitropyrimidin-4-yl)sulfanylquinoline is sourced from PubChem (CID 22537288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).