2-methyl-8-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]oxyquinoline

C23H20N4O4 — CID 23490631

IUPAC2-methyl-8-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]oxyquinoline
SMILESCc1ccc2cccc(Oc3ncnc(Oc4ccc(C(C)C)cc4)c3[N+](=O)[O-])c2n1
InChIInChI=1S/C23H20N4O4/c1-14(2)16-9-11-18(12-10-16)30-22-21(27(28)29)23(25-13-24-22)31-19-6-4-5-17-8-7-15(3)26-20(17)19/h4-14H,1-3H3
InChIKeyWHHITQVADMPQLG-UHFFFAOYSA-N
MW416.44 g/mol
LogP5.95
Rot. Bonds6

About 2-methyl-8-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]oxyquinoline

2-methyl-8-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]oxyquinoline (PubChem CID 23490631) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 2-methyl-8-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]oxyquinoline.

Molecular Properties

Compound Name2-methyl-8-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]oxyquinoline
PubChem CID23490631
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Name2-methyl-8-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]oxyquinoline
SMILESCc1ccc2cccc(Oc3ncnc(Oc4ccc(C(C)C)cc4)c3[N+](=O)[O-])c2n1
InChIInChI=1S/C23H20N4O4/c1-14(2)16-9-11-18(12-10-16)30-22-21(27(28)29)23(25-13-24-22)31-19-6-4-5-17-8-7-15(3)26-20(17)19/h4-14H,1-3H3
InChIKeyWHHITQVADMPQLG-UHFFFAOYSA-N
XLogP5.95
TPSA100.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 55.95
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

2-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]quinolin-8-amine
CID 23490652
8-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline
CID 23494057
2-methyl-8-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)oxyquinoline
CID 23479881
1,1-dimethyl-2-[6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]hydrazine
CID 23493967
4-(3,4-dimethylphenoxy)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidine
CID 23490782
6-(2-methylquinolin-8-yl)oxy-5-nitro-N-phenylpyrimidin-4-amine
CID 23493985
8-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)oxyquinoline
CID 23493774
8-[6-(4-benzhydrylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline
CID 23491526
1-[6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)hydrazine
CID 23493958
4-(4-methylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23482286
N-(5-chloro-2-pyridinyl)-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine
CID 23493980
N-benzyl-N-methyl-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine
CID 23477965

Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]oxyquinoline?
The IUPAC name of 2-methyl-8-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]oxyquinoline (CID 23490631) is 2-methyl-8-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]oxyquinoline.
What is the SMILES notation for 2-methyl-8-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]oxyquinoline?
The canonical SMILES for 2-methyl-8-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]oxyquinoline is Cc1ccc2cccc(Oc3ncnc(Oc4ccc(C(C)C)cc4)c3[N+](=O)[O-])c2n1.
What is the InChIKey of 2-methyl-8-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]oxyquinoline?
The InChIKey is WHHITQVADMPQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-14(2)16-9-11-18(12-10-16)30-22-21(27(28)29)23(25-13-24-22)31-19-6-4-5-17-8-7-15(3)26-20(17)19/h4-14H,1-3H3.
What are the key properties of 2-methyl-8-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]oxyquinoline?
2-methyl-8-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]oxyquinoline has a molecular weight of 416.44 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]oxyquinoline is sourced from PubChem (CID 23490631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).