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

C21H18N6O2 — CID 23490007

IUPAC5-nitro-6-N-(2-phenylethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCCc2ccccc2)ncnc1Nc1cccc2ncccc12
InChIInChI=1S/C21H18N6O2/c28-27(29)19-20(23-13-11-15-6-2-1-3-7-15)24-14-25-21(19)26-18-10-4-9-17-16(18)8-5-12-22-17/h1-10,12,14H,11,13H2,(H2,23,24,25,26)
InChIKeyOAHNERMZLGKPOJ-UHFFFAOYSA-N
MW386.42 g/mol
LogP4.33
Rot. Bonds7

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

5-nitro-6-N-(2-phenylethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine (PubChem CID 23490007) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 5-nitro-6-N-(2-phenylethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-nitro-6-N-(2-phenylethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine
PubChem CID23490007
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC Name5-nitro-6-N-(2-phenylethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCCc2ccccc2)ncnc1Nc1cccc2ncccc12
InChIInChI=1S/C21H18N6O2/c28-27(29)19-20(23-13-11-15-6-2-1-3-7-15)24-14-25-21(19)26-18-10-4-9-17-16(18)8-5-12-22-17/h1-10,12,14H,11,13H2,(H2,23,24,25,26)
InChIKeyOAHNERMZLGKPOJ-UHFFFAOYSA-N
XLogP4.33
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 54.33
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'}

Analyze 5-nitro-6-N-(2-phenylethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-(2-methylquinolin-5-yl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 23490056
5-nitro-4-N,6-N-di(quinolin-5-yl)pyrimidine-4,6-diamine
CID 22537644
6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 22537665
N-[6-(2,2-dimethylhydrazinyl)-5-nitropyrimidin-4-yl]quinolin-5-amine
CID 22528153
6-N-(3,4-dimethylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23484927
4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23483626
5-nitro-6-N-(oxolan-2-ylmethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23481607
4-N-(2,5-difluorophenyl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 23490029
6-N-(3-bromophenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 22537646
ethyl 2-[[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoate
CID 22537681
4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 22531222
6-N-(3-chloro-4-methylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23485353

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-N-(2-phenylethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine?
The IUPAC name of 5-nitro-6-N-(2-phenylethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine (CID 23490007) is 5-nitro-6-N-(2-phenylethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 5-nitro-6-N-(2-phenylethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine?
The canonical SMILES for 5-nitro-6-N-(2-phenylethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine is O=[N+]([O-])c1c(NCCc2ccccc2)ncnc1Nc1cccc2ncccc12.
What is the InChIKey of 5-nitro-6-N-(2-phenylethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine?
The InChIKey is OAHNERMZLGKPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2/c28-27(29)19-20(23-13-11-15-6-2-1-3-7-15)24-14-25-21(19)26-18-10-4-9-17-16(18)8-5-12-22-17/h1-10,12,14H,11,13H2,(H2,23,24,25,26).
What are the key properties of 5-nitro-6-N-(2-phenylethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine?
5-nitro-6-N-(2-phenylethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine has a molecular weight of 386.42 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-N-(2-phenylethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 23490007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).