5-nitro-6-N-quinolin-5-yl-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine

C22H27N7O2 — CID 22528430

IUPAC5-nitro-6-N-quinolin-5-yl-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine
SMILESCC1(C)CC(Nc2ncnc(Nc3cccc4ncccc34)c2[N+](=O)[O-])CC(C)(C)N1
InChIInChI=1S/C22H27N7O2/c1-21(2)11-14(12-22(3,4)28-21)26-19-18(29(30)31)20(25-13-24-19)27-17-9-5-8-16-15(17)7-6-10-23-16/h5-10,13-14,28H,11-12H2,1-4H3,(H2,24,25,26,27)
InChIKeyAXZDANCZWFBSFF-UHFFFAOYSA-N
MW421.51 g/mol
LogP4.40
Rot. Bonds5

About 5-nitro-6-N-quinolin-5-yl-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine

5-nitro-6-N-quinolin-5-yl-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine (PubChem CID 22528430) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 5-nitro-6-N-quinolin-5-yl-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-nitro-6-N-quinolin-5-yl-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine
PubChem CID22528430
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Name5-nitro-6-N-quinolin-5-yl-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine
SMILESCC1(C)CC(Nc2ncnc(Nc3cccc4ncccc34)c2[N+](=O)[O-])CC(C)(C)N1
InChIInChI=1S/C22H27N7O2/c1-21(2)11-14(12-22(3,4)28-21)26-19-18(29(30)31)20(25-13-24-19)27-17-9-5-8-16-15(17)7-6-10-23-16/h5-10,13-14,28H,11-12H2,1-4H3,(H2,24,25,26,27)
InChIKeyAXZDANCZWFBSFF-UHFFFAOYSA-N
XLogP4.40
TPSA117.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 54.40
H-Bond Donors ≤ 53
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'}

Analyze 5-nitro-6-N-quinolin-5-yl-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-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

5-nitro-4-N,6-N-di(quinolin-5-yl)pyrimidine-4,6-diamine
CID 22537644
N-[6-(2,2-dimethylhydrazinyl)-5-nitropyrimidin-4-yl]quinolin-5-amine
CID 22528153
6-N-(4-iodophenyl)-5-nitro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 22528376
6-N-(3,4-dimethylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23484927
4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 22531222
4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23483626
5-nitro-6-N-(2-phenylethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23490007
6-N-(3-bromophenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 22537646
N-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]quinolin-5-amine
CID 22537689
6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 22537665
ethyl 2-[[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoate
CID 22537681
4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23484714

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-N-quinolin-5-yl-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine?
The IUPAC name of 5-nitro-6-N-quinolin-5-yl-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine (CID 22528430) is 5-nitro-6-N-quinolin-5-yl-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-nitro-6-N-quinolin-5-yl-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-nitro-6-N-quinolin-5-yl-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine is CC1(C)CC(Nc2ncnc(Nc3cccc4ncccc34)c2[N+](=O)[O-])CC(C)(C)N1.
What is the InChIKey of 5-nitro-6-N-quinolin-5-yl-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine?
The InChIKey is AXZDANCZWFBSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-21(2)11-14(12-22(3,4)28-21)26-19-18(29(30)31)20(25-13-24-19)27-17-9-5-8-16-15(17)7-6-10-23-16/h5-10,13-14,28H,11-12H2,1-4H3,(H2,24,25,26,27).
What are the key properties of 5-nitro-6-N-quinolin-5-yl-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine?
5-nitro-6-N-quinolin-5-yl-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine has a molecular weight of 421.51 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-N-quinolin-5-yl-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 22528430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).