6-(2-methylquinolin-8-yl)oxy-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine

C20H16N6O3 — CID 23481270

IUPAC6-(2-methylquinolin-8-yl)oxy-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
SMILESCc1ccc2cccc(Oc3ncnc(NCc4cccnc4)c3[N+](=O)[O-])c2n1
InChIInChI=1S/C20H16N6O3/c1-13-7-8-15-5-2-6-16(17(15)25-13)29-20-18(26(27)28)19(23-12-24-20)22-11-14-4-3-9-21-10-14/h2-10,12H,11H2,1H3,(H,22,23,24)
InChIKeyVMDHDZRQHFDYBW-UHFFFAOYSA-N
MW388.39 g/mol
LogP4.04
Rot. Bonds6

About 6-(2-methylquinolin-8-yl)oxy-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine

6-(2-methylquinolin-8-yl)oxy-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine (PubChem CID 23481270) has the molecular formula C20H16N6O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is 6-(2-methylquinolin-8-yl)oxy-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-methylquinolin-8-yl)oxy-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
PubChem CID23481270
Molecular FormulaC20H16N6O3
Molecular Weight388.39 g/mol
Exact Mass388.13
IUPAC Name6-(2-methylquinolin-8-yl)oxy-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
SMILESCc1ccc2cccc(Oc3ncnc(NCc4cccnc4)c3[N+](=O)[O-])c2n1
InChIInChI=1S/C20H16N6O3/c1-13-7-8-15-5-2-6-16(17(15)25-13)29-20-18(26(27)28)19(23-12-24-20)22-11-14-4-3-9-21-10-14/h2-10,12H,11H2,1H3,(H,22,23,24)
InChIKeyVMDHDZRQHFDYBW-UHFFFAOYSA-N
XLogP4.04
TPSA115.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 54.04
H-Bond Donors ≤ 51
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

1,1-dimethyl-2-[6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]hydrazine
CID 23493967
6-(3,4-dimethylphenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481419
6-(2-methylquinolin-8-yl)oxy-5-nitro-N-phenylpyrimidin-4-amine
CID 23493985
6-(4-bromophenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481425
2-methyl-8-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)oxyquinoline
CID 23479881
1-[6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)hydrazine
CID 23493958
N-(5-chloro-2-pyridinyl)-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine
CID 23493980
N-[4-[[6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23494060
N-(3-bromophenyl)-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine
CID 23494053
N-[(4-fluorophenyl)methyl]-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 22538076
N-benzyl-N-methyl-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine
CID 23477965
6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481399

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylquinolin-8-yl)oxy-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 6-(2-methylquinolin-8-yl)oxy-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine (CID 23481270) is 6-(2-methylquinolin-8-yl)oxy-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(2-methylquinolin-8-yl)oxy-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 6-(2-methylquinolin-8-yl)oxy-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine is Cc1ccc2cccc(Oc3ncnc(NCc4cccnc4)c3[N+](=O)[O-])c2n1.
What is the InChIKey of 6-(2-methylquinolin-8-yl)oxy-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?
The InChIKey is VMDHDZRQHFDYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O3/c1-13-7-8-15-5-2-6-16(17(15)25-13)29-20-18(26(27)28)19(23-12-24-20)22-11-14-4-3-9-21-10-14/h2-10,12H,11H2,1H3,(H,22,23,24).
What are the key properties of 6-(2-methylquinolin-8-yl)oxy-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?
6-(2-methylquinolin-8-yl)oxy-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine has a molecular weight of 388.39 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylquinolin-8-yl)oxy-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 23481270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).