N-benzyl-N-methyl-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine

C22H19N5O3 — CID 23477965

IUPACN-benzyl-N-methyl-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine
SMILESCc1ccc2cccc(Oc3ncnc(N(C)Cc4ccccc4)c3[N+](=O)[O-])c2n1
InChIInChI=1S/C22H19N5O3/c1-15-11-12-17-9-6-10-18(19(17)25-15)30-22-20(27(28)29)21(23-14-24-22)26(2)13-16-7-4-3-5-8-16/h3-12,14H,13H2,1-2H3
InChIKeyKWBFHWZUVKMINQ-UHFFFAOYSA-N
MW401.43 g/mol
LogP4.67
Rot. Bonds6

About N-benzyl-N-methyl-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine

N-benzyl-N-methyl-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine (PubChem CID 23477965) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is N-benzyl-N-methyl-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-N-methyl-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine
PubChem CID23477965
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC NameN-benzyl-N-methyl-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine
SMILESCc1ccc2cccc(Oc3ncnc(N(C)Cc4ccccc4)c3[N+](=O)[O-])c2n1
InChIInChI=1S/C22H19N5O3/c1-15-11-12-17-9-6-10-18(19(17)25-15)30-22-20(27(28)29)21(23-14-24-22)26(2)13-16-7-4-3-5-8-16/h3-12,14H,13H2,1-2H3
InChIKeyKWBFHWZUVKMINQ-UHFFFAOYSA-N
XLogP4.67
TPSA94.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.67
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-(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
N-benzyl-6-ethoxy-N-methyl-5-nitropyrimidin-4-amine
CID 23478068
6-(2-methylquinolin-8-yl)oxy-5-nitro-N-phenylpyrimidin-4-amine
CID 23493985
N-benzyl-N-methyl-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine
CID 23477946
N-benzyl-6-(4-chloro-3-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 23478082
N,N-dimethyl-6-naphthalen-1-yloxy-5-nitropyrimidin-4-amine
CID 23479852
6-(2-methylquinolin-8-yl)oxy-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481270
8-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline
CID 23494057
2-methyl-8-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]oxyquinoline
CID 23490631
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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine?
The IUPAC name of N-benzyl-N-methyl-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine (CID 23477965) is N-benzyl-N-methyl-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-benzyl-N-methyl-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine?
The canonical SMILES for N-benzyl-N-methyl-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine is Cc1ccc2cccc(Oc3ncnc(N(C)Cc4ccccc4)c3[N+](=O)[O-])c2n1.
What is the InChIKey of N-benzyl-N-methyl-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine?
The InChIKey is KWBFHWZUVKMINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c1-15-11-12-17-9-6-10-18(19(17)25-15)30-22-20(27(28)29)21(23-14-24-22)26(2)13-16-7-4-3-5-8-16/h3-12,14H,13H2,1-2H3.
What are the key properties of N-benzyl-N-methyl-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine?
N-benzyl-N-methyl-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine has a molecular weight of 401.43 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23477965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).