4-N-benzyl-5-nitro-4-N-pyridin-2-yl-6-N-pyridin-4-ylpyrimidine-4,6-diamine

C21H17N7O2 — CID 23482076

IUPAC4-N-benzyl-5-nitro-4-N-pyridin-2-yl-6-N-pyridin-4-ylpyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccncc2)ncnc1N(Cc1ccccc1)c1ccccn1
InChIInChI=1S/C21H17N7O2/c29-28(30)19-20(26-17-9-12-22-13-10-17)24-15-25-21(19)27(18-8-4-5-11-23-18)14-16-6-2-1-3-7-16/h1-13,15H,14H2,(H,22,24,25,26)
InChIKeySTDQDGBEARUVCJ-UHFFFAOYSA-N
MW399.41 g/mol
LogP4.26
Rot. Bonds7

About 4-N-benzyl-5-nitro-4-N-pyridin-2-yl-6-N-pyridin-4-ylpyrimidine-4,6-diamine

4-N-benzyl-5-nitro-4-N-pyridin-2-yl-6-N-pyridin-4-ylpyrimidine-4,6-diamine (PubChem CID 23482076) has the molecular formula C21H17N7O2 and a molecular weight of 399.41 g/mol. Its IUPAC name is 4-N-benzyl-5-nitro-4-N-pyridin-2-yl-6-N-pyridin-4-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-benzyl-5-nitro-4-N-pyridin-2-yl-6-N-pyridin-4-ylpyrimidine-4,6-diamine
PubChem CID23482076
Molecular FormulaC21H17N7O2
Molecular Weight399.41 g/mol
Exact Mass399.14
IUPAC Name4-N-benzyl-5-nitro-4-N-pyridin-2-yl-6-N-pyridin-4-ylpyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccncc2)ncnc1N(Cc1ccccc1)c1ccccn1
InChIInChI=1S/C21H17N7O2/c29-28(30)19-20(26-17-9-12-22-13-10-17)24-15-25-21(19)27(18-8-4-5-11-23-18)14-16-6-2-1-3-7-16/h1-13,15H,14H2,(H,22,24,25,26)
InChIKeySTDQDGBEARUVCJ-UHFFFAOYSA-N
XLogP4.26
TPSA109.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
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 4-N-benzyl-5-nitro-4-N-pyridin-2-yl-6-N-pyridin-4-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-[[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22538320
4-N-benzyl-6-N-(4-methoxyphenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 22533446
4-N-benzyl-5-nitro-6-N-(4-propan-2-ylphenyl)-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23486617
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
6-N-(1-adamantyl)-4-N-benzyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 22525817
4-N-benzyl-6-N,6-N-diethyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23488803
N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide
CID 22535475
4-N-benzyl-6-N-ethyl-5-nitro-6-N-phenyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23478331
N-benzyl-5-nitro-6-phenylsulfanyl-N-pyridin-2-ylpyrimidin-4-amine
CID 22534071

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-5-nitro-4-N-pyridin-2-yl-6-N-pyridin-4-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-benzyl-5-nitro-4-N-pyridin-2-yl-6-N-pyridin-4-ylpyrimidine-4,6-diamine (CID 23482076) is 4-N-benzyl-5-nitro-4-N-pyridin-2-yl-6-N-pyridin-4-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-benzyl-5-nitro-4-N-pyridin-2-yl-6-N-pyridin-4-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-benzyl-5-nitro-4-N-pyridin-2-yl-6-N-pyridin-4-ylpyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2ccncc2)ncnc1N(Cc1ccccc1)c1ccccn1.
What is the InChIKey of 4-N-benzyl-5-nitro-4-N-pyridin-2-yl-6-N-pyridin-4-ylpyrimidine-4,6-diamine?
The InChIKey is STDQDGBEARUVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O2/c29-28(30)19-20(26-17-9-12-22-13-10-17)24-15-25-21(19)27(18-8-4-5-11-23-18)14-16-6-2-1-3-7-16/h1-13,15H,14H2,(H,22,24,25,26).
What are the key properties of 4-N-benzyl-5-nitro-4-N-pyridin-2-yl-6-N-pyridin-4-ylpyrimidine-4,6-diamine?
4-N-benzyl-5-nitro-4-N-pyridin-2-yl-6-N-pyridin-4-ylpyrimidine-4,6-diamine has a molecular weight of 399.41 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-5-nitro-4-N-pyridin-2-yl-6-N-pyridin-4-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 23482076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).