8-[6-(4-benzhydrylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline

C31H28N6O3 — CID 23491526

IUPAC8-[6-(4-benzhydrylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline
SMILESCc1ccc2cccc(Oc3ncnc(N4CCN(C(c5ccccc5)c5ccccc5)CC4)c3[N+](=O)[O-])c2n1
InChIInChI=1S/C31H28N6O3/c1-22-15-16-23-13-8-14-26(27(23)34-22)40-31-29(37(38)39)30(32-21-33-31)36-19-17-35(18-20-36)28(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-16,21,28H,17-20H2,1H3
InChIKeyLFOXOEFMNKSYGE-UHFFFAOYSA-N
MW532.60 g/mol
LogP5.95
Rot. Bonds7

About 8-[6-(4-benzhydrylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline

8-[6-(4-benzhydrylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline (PubChem CID 23491526) has the molecular formula C31H28N6O3 and a molecular weight of 532.60 g/mol. Its IUPAC name is 8-[6-(4-benzhydrylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline.

Molecular Properties

Compound Name8-[6-(4-benzhydrylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline
PubChem CID23491526
Molecular FormulaC31H28N6O3
Molecular Weight532.60 g/mol
Exact Mass532.22
IUPAC Name8-[6-(4-benzhydrylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline
SMILESCc1ccc2cccc(Oc3ncnc(N4CCN(C(c5ccccc5)c5ccccc5)CC4)c3[N+](=O)[O-])c2n1
InChIInChI=1S/C31H28N6O3/c1-22-15-16-23-13-8-14-26(27(23)34-22)40-31-29(37(38)39)30(32-21-33-31)36-19-17-35(18-20-36)28(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-16,21,28H,17-20H2,1H3
InChIKeyLFOXOEFMNKSYGE-UHFFFAOYSA-N
XLogP5.95
TPSA97.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 55.95
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
8-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline
CID 23494065
2-methyl-8-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)oxyquinoline
CID 23479881
4-(4-benzhydrylpiperazin-1-yl)-6-cyclohexyloxy-5-nitropyrimidine
CID 23491680
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-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)azepane
CID 23479857
4-(4-benzhydrylpiperazin-1-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 23491654
8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline
CID 23490992
4-(2-methylquinolin-8-yl)oxy-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-amine
CID 19142004
N-benzyl-N-methyl-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine
CID 23477965
1,1-dimethyl-2-[6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]hydrazine
CID 23493967

Frequently Asked Questions

What is the IUPAC name of 8-[6-(4-benzhydrylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline?
The IUPAC name of 8-[6-(4-benzhydrylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline (CID 23491526) is 8-[6-(4-benzhydrylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline.
What is the SMILES notation for 8-[6-(4-benzhydrylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline?
The canonical SMILES for 8-[6-(4-benzhydrylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline is Cc1ccc2cccc(Oc3ncnc(N4CCN(C(c5ccccc5)c5ccccc5)CC4)c3[N+](=O)[O-])c2n1.
What is the InChIKey of 8-[6-(4-benzhydrylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline?
The InChIKey is LFOXOEFMNKSYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O3/c1-22-15-16-23-13-8-14-26(27(23)34-22)40-31-29(37(38)39)30(32-21-33-31)36-19-17-35(18-20-36)28(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-16,21,28H,17-20H2,1H3.
What are the key properties of 8-[6-(4-benzhydrylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline?
8-[6-(4-benzhydrylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline has a molecular weight of 532.60 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(4-benzhydrylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline is sourced from PubChem (CID 23491526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).