4-N-benzyl-5-nitro-6-N-(4-propan-2-ylphenyl)-4-N-pyridin-2-ylpyrimidine-4,6-diamine

C25H24N6O2 — CID 23486617

IUPAC4-N-benzyl-5-nitro-6-N-(4-propan-2-ylphenyl)-4-N-pyridin-2-ylpyrimidine-4,6-diamine
SMILESCC(C)c1ccc(Nc2ncnc(N(Cc3ccccc3)c3ccccn3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C25H24N6O2/c1-18(2)20-11-13-21(14-12-20)29-24-23(31(32)33)25(28-17-27-24)30(22-10-6-7-15-26-22)16-19-8-4-3-5-9-19/h3-15,17-18H,16H2,1-2H3,(H,27,28,29)
InChIKeyUFKRRUFFIDBNCJ-UHFFFAOYSA-N
MW440.51 g/mol
LogP5.99
Rot. Bonds8

About 4-N-benzyl-5-nitro-6-N-(4-propan-2-ylphenyl)-4-N-pyridin-2-ylpyrimidine-4,6-diamine

4-N-benzyl-5-nitro-6-N-(4-propan-2-ylphenyl)-4-N-pyridin-2-ylpyrimidine-4,6-diamine (PubChem CID 23486617) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 4-N-benzyl-5-nitro-6-N-(4-propan-2-ylphenyl)-4-N-pyridin-2-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-benzyl-5-nitro-6-N-(4-propan-2-ylphenyl)-4-N-pyridin-2-ylpyrimidine-4,6-diamine
PubChem CID23486617
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name4-N-benzyl-5-nitro-6-N-(4-propan-2-ylphenyl)-4-N-pyridin-2-ylpyrimidine-4,6-diamine
SMILESCC(C)c1ccc(Nc2ncnc(N(Cc3ccccc3)c3ccccn3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C25H24N6O2/c1-18(2)20-11-13-21(14-12-20)29-24-23(31(32)33)25(28-17-27-24)30(22-10-6-7-15-26-22)16-19-8-4-3-5-9-19/h3-15,17-18H,16H2,1-2H3,(H,27,28,29)
InChIKeyUFKRRUFFIDBNCJ-UHFFFAOYSA-N
XLogP5.99
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 55.99
H-Bond Donors ≤ 51
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-benzyl-5-nitro-6-N-(4-propan-2-ylphenyl)-4-N-pyridin-2-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-benzyl-5-nitro-4-N-pyridin-2-yl-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482076
4-N-benzyl-6-N-(4-methoxyphenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 22533446
4-[[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22538320
N-benzyl-6-hydrazinyl-5-nitro-N-pyridin-2-ylpyrimidin-4-amine
CID 22534752
4-N-benzyl-5-nitro-6-N-propyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23487420
4-N-benzyl-6-N-(2-ethoxyphenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 22538316
4-N-benzyl-6-N-(4-bromo-2-fluorophenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 22537712
4-N-benzyl-6-N,6-N-diethyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23488803
4-N-benzyl-6-N-ethyl-5-nitro-6-N-phenyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23478331
6-N-(1-adamantyl)-4-N-benzyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 22525817
N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide
CID 22535475
N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22536200

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-5-nitro-6-N-(4-propan-2-ylphenyl)-4-N-pyridin-2-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-benzyl-5-nitro-6-N-(4-propan-2-ylphenyl)-4-N-pyridin-2-ylpyrimidine-4,6-diamine (CID 23486617) is 4-N-benzyl-5-nitro-6-N-(4-propan-2-ylphenyl)-4-N-pyridin-2-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-benzyl-5-nitro-6-N-(4-propan-2-ylphenyl)-4-N-pyridin-2-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-benzyl-5-nitro-6-N-(4-propan-2-ylphenyl)-4-N-pyridin-2-ylpyrimidine-4,6-diamine is CC(C)c1ccc(Nc2ncnc(N(Cc3ccccc3)c3ccccn3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N-benzyl-5-nitro-6-N-(4-propan-2-ylphenyl)-4-N-pyridin-2-ylpyrimidine-4,6-diamine?
The InChIKey is UFKRRUFFIDBNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2/c1-18(2)20-11-13-21(14-12-20)29-24-23(31(32)33)25(28-17-27-24)30(22-10-6-7-15-26-22)16-19-8-4-3-5-9-19/h3-15,17-18H,16H2,1-2H3,(H,27,28,29).
What are the key properties of 4-N-benzyl-5-nitro-6-N-(4-propan-2-ylphenyl)-4-N-pyridin-2-ylpyrimidine-4,6-diamine?
4-N-benzyl-5-nitro-6-N-(4-propan-2-ylphenyl)-4-N-pyridin-2-ylpyrimidine-4,6-diamine has a molecular weight of 440.51 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-5-nitro-6-N-(4-propan-2-ylphenyl)-4-N-pyridin-2-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 23486617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).