6-N-(2-methoxyethyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine

C16H16N6O3 — CID 22527261

IUPAC6-N-(2-methoxyethyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
SMILESCOCCNc1ncnc(Nc2cccc3cccnc23)c1[N+](=O)[O-]
InChIInChI=1S/C16H16N6O3/c1-25-9-8-18-15-14(22(23)24)16(20-10-19-15)21-12-6-2-4-11-5-3-7-17-13(11)12/h2-7,10H,8-9H2,1H3,(H2,18,19,20,21)
InChIKeyOTZOLALFGQZJDY-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.73
Rot. Bonds7

About 6-N-(2-methoxyethyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine

6-N-(2-methoxyethyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine (PubChem CID 22527261) has the molecular formula C16H16N6O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is 6-N-(2-methoxyethyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2-methoxyethyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
PubChem CID22527261
Molecular FormulaC16H16N6O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC Name6-N-(2-methoxyethyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
SMILESCOCCNc1ncnc(Nc2cccc3cccnc23)c1[N+](=O)[O-]
InChIInChI=1S/C16H16N6O3/c1-25-9-8-18-15-14(22(23)24)16(20-10-19-15)21-12-6-2-4-11-5-3-7-17-13(11)12/h2-7,10H,8-9H2,1H3,(H2,18,19,20,21)
InChIKeyOTZOLALFGQZJDY-UHFFFAOYSA-N
XLogP2.73
TPSA115.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-N-(3-methoxypropyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22526477
6-N-naphthalen-1-yl-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22527211
6-N-(2-methoxyethyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 22531057
6-N-(4-ethoxyphenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22527248
5-nitro-4-N-pyridin-2-yl-6-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22527227
6-N-(2-chlorophenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22527235
4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 23483536
4-methyl-N'-[5-nitro-6-(quinolin-8-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22527264
5-nitro-6-N-(oxolan-2-ylmethyl)-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 23481517
4-N-(4-methylpiperazin-1-yl)-5-nitro-6-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22526326
6-(2,2-dimethylhydrazinyl)-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine
CID 22528115
6-N-hexadecyl-4-N-(2-methylquinolin-8-yl)-5-nitropyrimidine-4,6-diamine
CID 23494447

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-methoxyethyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2-methoxyethyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine (CID 22527261) is 6-N-(2-methoxyethyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2-methoxyethyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2-methoxyethyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine is COCCNc1ncnc(Nc2cccc3cccnc23)c1[N+](=O)[O-].
What is the InChIKey of 6-N-(2-methoxyethyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine?
The InChIKey is OTZOLALFGQZJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3/c1-25-9-8-18-15-14(22(23)24)16(20-10-19-15)21-12-6-2-4-11-5-3-7-17-13(11)12/h2-7,10H,8-9H2,1H3,(H2,18,19,20,21).
What are the key properties of 6-N-(2-methoxyethyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine?
6-N-(2-methoxyethyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine has a molecular weight of 340.34 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-methoxyethyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 22527261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).