N-[4-[[6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide

C22H18N6O4 — CID 23494060

IUPACN-[4-[[6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncnc(Oc3cccc4ccc(C)nc34)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H18N6O4/c1-13-6-7-15-4-3-5-18(19(15)25-13)32-22-20(28(30)31)21(23-12-24-22)27-17-10-8-16(9-11-17)26-14(2)29/h3-12H,1-2H3,(H,26,29)(H,23,24,27)
InChIKeyJOODWGDOZRNDKR-UHFFFAOYSA-N
MW430.42 g/mol
LogP4.74
Rot. Bonds6

About N-[4-[[6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide

N-[4-[[6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 23494060) has the molecular formula C22H18N6O4 and a molecular weight of 430.42 g/mol. Its IUPAC name is N-[4-[[6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID23494060
Molecular FormulaC22H18N6O4
Molecular Weight430.42 g/mol
Exact Mass430.14
IUPAC NameN-[4-[[6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncnc(Oc3cccc4ccc(C)nc34)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H18N6O4/c1-13-6-7-15-4-3-5-18(19(15)25-13)32-22-20(28(30)31)21(23-12-24-22)27-17-10-8-16(9-11-17)26-14(2)29/h3-12H,1-2H3,(H,26,29)(H,23,24,27)
InChIKeyJOODWGDOZRNDKR-UHFFFAOYSA-N
XLogP4.74
TPSA132.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 54.74
H-Bond Donors ≤ 52
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

6-(2-methylquinolin-8-yl)oxy-5-nitro-N-phenylpyrimidin-4-amine
CID 23493985
N-[4-[[5-amino-6-(2-methylquinolin-8-yl)oxypyrimidin-4-yl]amino]phenyl]acetamide
CID 19141998
N-[4-[(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide
CID 23480000
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
1,1-dimethyl-2-[6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]hydrazine
CID 23493967
N-(5-chloro-2-pyridinyl)-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine
CID 23493980
N-[4-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22537597
N-(4-bromophenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine
CID 23493830
2-methyl-8-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)oxyquinoline
CID 23479881
N-(3,5-dimethylphenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine
CID 23479406
N-[4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide
CID 22537242

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide (CID 23494060) is N-[4-[[6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2ncnc(Oc3cccc4ccc(C)nc34)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-[[6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is JOODWGDOZRNDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O4/c1-13-6-7-15-4-3-5-18(19(15)25-13)32-22-20(28(30)31)21(23-12-24-22)27-17-10-8-16(9-11-17)26-14(2)29/h3-12H,1-2H3,(H,26,29)(H,23,24,27).
What are the key properties of N-[4-[[6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
N-[4-[[6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 430.42 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 23494060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).