8-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]sulfanylquinoline

C21H16N4O3S — CID 22539072

IUPAC8-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]sulfanylquinoline
SMILESCCc1ccc(Oc2ncnc(Sc3cccc4cccnc34)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H16N4O3S/c1-2-14-8-10-16(11-9-14)28-20-19(25(26)27)21(24-13-23-20)29-17-7-3-5-15-6-4-12-22-18(15)17/h3-13H,2H2,1H3
InChIKeyCVIUDPWHLRQACP-UHFFFAOYSA-N
MW404.45 g/mol
LogP5.44
Rot. Bonds6

About 8-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]sulfanylquinoline

8-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]sulfanylquinoline (PubChem CID 22539072) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is 8-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]sulfanylquinoline.

Molecular Properties

Compound Name8-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]sulfanylquinoline
PubChem CID22539072
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC Name8-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]sulfanylquinoline
SMILESCCc1ccc(Oc2ncnc(Sc3cccc4cccnc34)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H16N4O3S/c1-2-14-8-10-16(11-9-14)28-20-19(25(26)27)21(24-13-23-20)29-17-7-3-5-15-6-4-12-22-18(15)17/h3-13H,2H2,1H3
InChIKeyCVIUDPWHLRQACP-UHFFFAOYSA-N
XLogP5.44
TPSA91.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.45
LogP ≤ 55.44
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-ethoxy-5-nitropyrimidin-4-yl)sulfanylquinoline
CID 22537288
N-[(4-methoxyphenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23494750
N-butyl-N-methyl-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23491870
8-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)oxyquinoline
CID 23493774
1-tert-butyl-2-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)hydrazine
CID 22537586
methyl 4-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)oxybenzoate
CID 22544875
6-(4-ethylphenoxy)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 22527625
N-(6-methyl-2-pyridinyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23480980
methyl 4-[(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)amino]benzoate
CID 22533805
4-(3,5-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine
CID 23479317
4-(3,4-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine
CID 22539058
N,N-diethyl-4-[(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)amino]benzenesulfonamide
CID 22527927

Frequently Asked Questions

What is the IUPAC name of 8-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]sulfanylquinoline?
The IUPAC name of 8-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]sulfanylquinoline (CID 22539072) is 8-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]sulfanylquinoline.
What is the SMILES notation for 8-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]sulfanylquinoline?
The canonical SMILES for 8-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]sulfanylquinoline is CCc1ccc(Oc2ncnc(Sc3cccc4cccnc34)c2[N+](=O)[O-])cc1.
What is the InChIKey of 8-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]sulfanylquinoline?
The InChIKey is CVIUDPWHLRQACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S/c1-2-14-8-10-16(11-9-14)28-20-19(25(26)27)21(24-13-23-20)29-17-7-3-5-15-6-4-12-22-18(15)17/h3-13H,2H2,1H3.
What are the key properties of 8-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]sulfanylquinoline?
8-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]sulfanylquinoline has a molecular weight of 404.45 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]sulfanylquinoline is sourced from PubChem (CID 22539072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).