4-N-(2,4-dimethylphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine

C17H16N6O2 — CID 23495404

IUPAC4-N-(2,4-dimethylphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
SMILESCc1ccc(Nc2ncnc(Nc3cccnc3)c2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C17H16N6O2/c1-11-5-6-14(12(2)8-11)22-17-15(23(24)25)16(19-10-20-17)21-13-4-3-7-18-9-13/h3-10H,1-2H3,(H2,19,20,21,22)
InChIKeyNBNNKPNEHSGHDB-UHFFFAOYSA-N
MW336.36 g/mol
LogP3.88
Rot. Bonds5

About 4-N-(2,4-dimethylphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine

4-N-(2,4-dimethylphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine (PubChem CID 23495404) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 4-N-(2,4-dimethylphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,4-dimethylphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
PubChem CID23495404
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Name4-N-(2,4-dimethylphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
SMILESCc1ccc(Nc2ncnc(Nc3cccnc3)c2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C17H16N6O2/c1-11-5-6-14(12(2)8-11)22-17-15(23(24)25)16(19-10-20-17)21-13-4-3-7-18-9-13/h3-10H,1-2H3,(H2,19,20,21,22)
InChIKeyNBNNKPNEHSGHDB-UHFFFAOYSA-N
XLogP3.88
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.88
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 4-N-(2,4-dimethylphenyl)-5-nitro-6-N-pyridin-3-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-(2,4-dimethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486905
6-N-(2,4-dimethylphenyl)-4-N-(4-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23483745
4-N-(2,4-dimethylphenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482861
4-N-(2,5-dimethylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23485707
4-N-(2-ethoxyphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 22528049
4-N-(2-methylquinolin-5-yl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 22528062
6-N-(2,4-dimethylphenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 23495422
4-N-(2,4-difluorophenyl)-6-N-(2,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22525671
4-N-(4-chloro-2-methylphenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481224
4-N-(2,4-dimethylphenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23484181
4-N-(2-methylphenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23481998
4-N-(2,4-dimethylphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23495449

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,4-dimethylphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,4-dimethylphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine (CID 23495404) is 4-N-(2,4-dimethylphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,4-dimethylphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,4-dimethylphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine is Cc1ccc(Nc2ncnc(Nc3cccnc3)c2[N+](=O)[O-])c(C)c1.
What is the InChIKey of 4-N-(2,4-dimethylphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine?
The InChIKey is NBNNKPNEHSGHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c1-11-5-6-14(12(2)8-11)22-17-15(23(24)25)16(19-10-20-17)21-13-4-3-7-18-9-13/h3-10H,1-2H3,(H2,19,20,21,22).
What are the key properties of 4-N-(2,4-dimethylphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine?
4-N-(2,4-dimethylphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine has a molecular weight of 336.36 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,4-dimethylphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 23495404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).