6-N-(3-chloro-4-methylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine

C20H15ClN6O2 — CID 23485353

IUPAC6-N-(3-chloro-4-methylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
SMILESCc1ccc(Nc2ncnc(Nc3cccc4ncccc34)c2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H15ClN6O2/c1-12-7-8-13(10-15(12)21)25-19-18(27(28)29)20(24-11-23-19)26-17-6-2-5-16-14(17)4-3-9-22-16/h2-11H,1H3,(H2,23,24,25,26)
InChIKeyLFNGTGUKAATUDC-UHFFFAOYSA-N
MW406.83 g/mol
LogP5.38
Rot. Bonds5

About 6-N-(3-chloro-4-methylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine

6-N-(3-chloro-4-methylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine (PubChem CID 23485353) has the molecular formula C20H15ClN6O2 and a molecular weight of 406.83 g/mol. Its IUPAC name is 6-N-(3-chloro-4-methylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(3-chloro-4-methylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
PubChem CID23485353
Molecular FormulaC20H15ClN6O2
Molecular Weight406.83 g/mol
Exact Mass406.09
IUPAC Name6-N-(3-chloro-4-methylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
SMILESCc1ccc(Nc2ncnc(Nc3cccc4ncccc34)c2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H15ClN6O2/c1-12-7-8-13(10-15(12)21)25-19-18(27(28)29)20(24-11-23-19)26-17-6-2-5-16-14(17)4-3-9-22-16/h2-11H,1H3,(H2,23,24,25,26)
InChIKeyLFNGTGUKAATUDC-UHFFFAOYSA-N
XLogP5.38
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.83
LogP ≤ 55.38
H-Bond Donors ≤ 52
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

6-N-(3,4-dimethylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23484927
6-N-(3-chloro-4-methylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
CID 23485402
4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23483626
5-nitro-4-N,6-N-di(quinolin-5-yl)pyrimidine-4,6-diamine
CID 22537644
6-N-(3-chloro-4-methylphenyl)-4-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485280
6-N-(3-bromophenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 22537646
4-N-(3-chloro-4-methylphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485292
6-N-(3-chloro-4-methylphenyl)-4-N-(2-methylquinolin-8-yl)-5-nitropyrimidine-4,6-diamine
CID 23485264
N-[6-(2,2-dimethylhydrazinyl)-5-nitropyrimidin-4-yl]quinolin-5-amine
CID 22528153
N-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]quinolin-5-amine
CID 22537651
4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23484714
4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 22531222

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-chloro-4-methylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(3-chloro-4-methylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine (CID 23485353) is 6-N-(3-chloro-4-methylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(3-chloro-4-methylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(3-chloro-4-methylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine is Cc1ccc(Nc2ncnc(Nc3cccc4ncccc34)c2[N+](=O)[O-])cc1Cl.
What is the InChIKey of 6-N-(3-chloro-4-methylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine?
The InChIKey is LFNGTGUKAATUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN6O2/c1-12-7-8-13(10-15(12)21)25-19-18(27(28)29)20(24-11-23-19)26-17-6-2-5-16-14(17)4-3-9-22-16/h2-11H,1H3,(H2,23,24,25,26).
What are the key properties of 6-N-(3-chloro-4-methylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine?
6-N-(3-chloro-4-methylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine has a molecular weight of 406.83 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-chloro-4-methylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 23485353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).