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

C21H18N6O3 — CID 22527248

IUPAC6-N-(4-ethoxyphenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
SMILESCCOc1ccc(Nc2ncnc(Nc3cccc4cccnc34)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H18N6O3/c1-2-30-16-10-8-15(9-11-16)25-20-19(27(28)29)21(24-13-23-20)26-17-7-3-5-14-6-4-12-22-18(14)17/h3-13H,2H2,1H3,(H2,23,24,25,26)
InChIKeyMXSKMVUBBHAINQ-UHFFFAOYSA-N
MW402.41 g/mol
LogP4.82
Rot. Bonds7

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

6-N-(4-ethoxyphenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine (PubChem CID 22527248) has the molecular formula C21H18N6O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is 6-N-(4-ethoxyphenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(4-ethoxyphenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
PubChem CID22527248
Molecular FormulaC21H18N6O3
Molecular Weight402.41 g/mol
Exact Mass402.14
IUPAC Name6-N-(4-ethoxyphenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
SMILESCCOc1ccc(Nc2ncnc(Nc3cccc4cccnc34)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H18N6O3/c1-2-30-16-10-8-15(9-11-16)25-20-19(27(28)29)21(24-13-23-20)26-17-7-3-5-14-6-4-12-22-18(14)17/h3-13H,2H2,1H3,(H2,23,24,25,26)
InChIKeyMXSKMVUBBHAINQ-UHFFFAOYSA-N
XLogP4.82
TPSA115.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.82
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

4-N-(3-chloro-2-methylphenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484014
6-N-naphthalen-1-yl-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22527211
4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 23483536
6-N-(2-methoxyethyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22527261
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
6-N-(3-methoxypropyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22526477
6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 23480603
6-chloro-N-(4-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 23477343
4-N-(4-methylpiperazin-1-yl)-5-nitro-6-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22526326
4-N-(2-chloro-3-pyridinyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23483005
4-methyl-N'-[5-nitro-6-(quinolin-8-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22527264

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-ethoxyphenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(4-ethoxyphenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine (CID 22527248) is 6-N-(4-ethoxyphenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(4-ethoxyphenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(4-ethoxyphenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine is CCOc1ccc(Nc2ncnc(Nc3cccc4cccnc34)c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-N-(4-ethoxyphenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine?
The InChIKey is MXSKMVUBBHAINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3/c1-2-30-16-10-8-15(9-11-16)25-20-19(27(28)29)21(24-13-23-20)26-17-7-3-5-14-6-4-12-22-18(14)17/h3-13H,2H2,1H3,(H2,23,24,25,26).
What are the key properties of 6-N-(4-ethoxyphenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine?
6-N-(4-ethoxyphenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine has a molecular weight of 402.41 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-ethoxyphenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 22527248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).