8-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline

C26H26N6O3 — CID 23494065

IUPAC8-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline
SMILESCc1ccc2cccc(Oc3ncnc(N4CCN(c5cccc(C)c5C)CC4)c3[N+](=O)[O-])c2n1
InChIInChI=1S/C26H26N6O3/c1-17-6-4-8-21(19(17)3)30-12-14-31(15-13-30)25-24(32(33)34)26(28-16-27-25)35-22-9-5-7-20-11-10-18(2)29-23(20)22/h4-11,16H,12-15H2,1-3H3
InChIKeyNVEQSYWWODVLAN-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.98
Rot. Bonds5

About 8-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline

8-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline (PubChem CID 23494065) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is 8-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline.

Molecular Properties

Compound Name8-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline
PubChem CID23494065
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Name8-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline
SMILESCc1ccc2cccc(Oc3ncnc(N4CCN(c5cccc(C)c5C)CC4)c3[N+](=O)[O-])c2n1
InChIInChI=1S/C26H26N6O3/c1-17-6-4-8-21(19(17)3)30-12-14-31(15-13-30)25-24(32(33)34)26(28-16-27-25)35-22-9-5-7-20-11-10-18(2)29-23(20)22/h4-11,16H,12-15H2,1-3H3
InChIKeyNVEQSYWWODVLAN-UHFFFAOYSA-N
XLogP4.98
TPSA97.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline
CID 23494068
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-(2-methylquinolin-8-yl)oxypyrimidin-5-amine
CID 19142003
8-[6-(4-benzhydrylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline
CID 23491526
N-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-8-amine
CID 22527458
2-methyl-8-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)oxyquinoline
CID 23479881
8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline
CID 23490992
8-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline
CID 23494057
1,1-dimethyl-2-[6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]hydrazine
CID 23493967
1-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)azepane
CID 23479857
6-(2-methylquinolin-8-yl)oxy-5-nitro-N-phenylpyrimidin-4-amine
CID 23493985
2-methyl-8-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]oxyquinoline
CID 23490631
1-[6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)hydrazine
CID 23493958

Frequently Asked Questions

What is the IUPAC name of 8-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline?
The IUPAC name of 8-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline (CID 23494065) is 8-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline.
What is the SMILES notation for 8-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline?
The canonical SMILES for 8-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline is Cc1ccc2cccc(Oc3ncnc(N4CCN(c5cccc(C)c5C)CC4)c3[N+](=O)[O-])c2n1.
What is the InChIKey of 8-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline?
The InChIKey is NVEQSYWWODVLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-17-6-4-8-21(19(17)3)30-12-14-31(15-13-30)25-24(32(33)34)26(28-16-27-25)35-22-9-5-7-20-11-10-18(2)29-23(20)22/h4-11,16H,12-15H2,1-3H3.
What are the key properties of 8-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline?
8-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline has a molecular weight of 470.53 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline is sourced from PubChem (CID 23494065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).