8-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline

C22H17ClN4O4 — CID 23494057

IUPAC8-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline
SMILESCc1ccc2cccc(Oc3ncnc(Oc4cc(C)c(Cl)c(C)c4)c3[N+](=O)[O-])c2n1
InChIInChI=1S/C22H17ClN4O4/c1-12-9-16(10-13(2)18(12)23)30-21-20(27(28)29)22(25-11-24-21)31-17-6-4-5-15-8-7-14(3)26-19(15)17/h4-11H,1-3H3
InChIKeyBKXGBVQTIHUVNY-UHFFFAOYSA-N
MW436.86 g/mol
LogP6.10
Rot. Bonds5

About 8-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline

8-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline (PubChem CID 23494057) has the molecular formula C22H17ClN4O4 and a molecular weight of 436.86 g/mol. Its IUPAC name is 8-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline.

Molecular Properties

Compound Name8-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline
PubChem CID23494057
Molecular FormulaC22H17ClN4O4
Molecular Weight436.86 g/mol
Exact Mass436.09
IUPAC Name8-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline
SMILESCc1ccc2cccc(Oc3ncnc(Oc4cc(C)c(Cl)c(C)c4)c3[N+](=O)[O-])c2n1
InChIInChI=1S/C22H17ClN4O4/c1-12-9-16(10-13(2)18(12)23)30-21-20(27(28)29)22(25-11-24-21)31-17-6-4-5-15-8-7-14(3)26-19(15)17/h4-11H,1-3H3
InChIKeyBKXGBVQTIHUVNY-UHFFFAOYSA-N
XLogP6.10
TPSA100.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.86
LogP ≤ 56.10
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-8-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]oxyquinoline
CID 23490631
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
8-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)oxyquinoline
CID 23493774
6-(2-methylquinolin-8-yl)oxy-5-nitro-N-phenylpyrimidin-4-amine
CID 23493985
N-(5-chloro-2-pyridinyl)-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine
CID 23493980
N-(3-bromophenyl)-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine
CID 23494053
1-[6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)hydrazine
CID 23493958
N-benzyl-N-methyl-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine
CID 23477965
8-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline
CID 23494065
N-[4-[[6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23494060
6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-methylquinolin-8-yl)pyrimidine-4,5-diamine
CID 19144945

Frequently Asked Questions

What is the IUPAC name of 8-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline?
The IUPAC name of 8-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline (CID 23494057) is 8-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline.
What is the SMILES notation for 8-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline?
The canonical SMILES for 8-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline is Cc1ccc2cccc(Oc3ncnc(Oc4cc(C)c(Cl)c(C)c4)c3[N+](=O)[O-])c2n1.
What is the InChIKey of 8-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline?
The InChIKey is BKXGBVQTIHUVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O4/c1-12-9-16(10-13(2)18(12)23)30-21-20(27(28)29)22(25-11-24-21)31-17-6-4-5-15-8-7-14(3)26-19(15)17/h4-11H,1-3H3.
What are the key properties of 8-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline?
8-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline has a molecular weight of 436.86 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline is sourced from PubChem (CID 23494057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).