4-N,4-N-dibenzyl-5-nitro-6-N-piperidin-3-ylpyrimidine-4,6-diamine

C23H26N6O2 — CID 174672636

IUPAC4-N,4-N-dibenzyl-5-nitro-6-N-piperidin-3-ylpyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NC2CCCNC2)ncnc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H26N6O2/c30-29(31)21-22(27-20-12-7-13-24-14-20)25-17-26-23(21)28(15-18-8-3-1-4-9-18)16-19-10-5-2-6-11-19/h1-6,8-11,17,20,24H,7,12-16H2,(H,25,26,27)
InChIKeyJOHVHUQXEPQDQJ-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.76
Rot. Bonds8

About 4-N,4-N-dibenzyl-5-nitro-6-N-piperidin-3-ylpyrimidine-4,6-diamine

4-N,4-N-dibenzyl-5-nitro-6-N-piperidin-3-ylpyrimidine-4,6-diamine (PubChem CID 174672636) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 4-N,4-N-dibenzyl-5-nitro-6-N-piperidin-3-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,4-N-dibenzyl-5-nitro-6-N-piperidin-3-ylpyrimidine-4,6-diamine
PubChem CID174672636
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name4-N,4-N-dibenzyl-5-nitro-6-N-piperidin-3-ylpyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NC2CCCNC2)ncnc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H26N6O2/c30-29(31)21-22(27-20-12-7-13-24-14-20)25-17-26-23(21)28(15-18-8-3-1-4-9-18)16-19-10-5-2-6-11-19/h1-6,8-11,17,20,24H,7,12-16H2,(H,25,26,27)
InChIKeyJOHVHUQXEPQDQJ-UHFFFAOYSA-N
XLogP3.76
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.76
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,4-N-dibenzyl-5-nitro-6-N-piperidin-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,4-N-dibenzyl-6-N-cycloheptyl-5-nitropyrimidine-4,6-diamine
CID 23488429
4-N,4-N-dibenzyl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487064
[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino] piperidine-1-carboxylate
CID 140662189
4-N,4-N-dibenzyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 23488332
4-N-benzyl-4-N-methyl-5-nitro-6-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 23477993
4-N,4-N-dibenzyl-6-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23488361
4-N,4-N-dibenzyl-5-nitropyrimidine-4,6-diamine
CID 23488261
N,N-dibenzyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23488279
4-N,4-N-dibenzyl-6-N-(3-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23488339
1-[4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23488349
4-N,4-N-dibenzyl-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23488409
4-N,4-N-dibenzyl-6-N-(3-chloro-4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485212

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dibenzyl-5-nitro-6-N-piperidin-3-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N,4-N-dibenzyl-5-nitro-6-N-piperidin-3-ylpyrimidine-4,6-diamine (CID 174672636) is 4-N,4-N-dibenzyl-5-nitro-6-N-piperidin-3-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,4-N-dibenzyl-5-nitro-6-N-piperidin-3-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N,4-N-dibenzyl-5-nitro-6-N-piperidin-3-ylpyrimidine-4,6-diamine is O=[N+]([O-])c1c(NC2CCCNC2)ncnc1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 4-N,4-N-dibenzyl-5-nitro-6-N-piperidin-3-ylpyrimidine-4,6-diamine?
The InChIKey is JOHVHUQXEPQDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c30-29(31)21-22(27-20-12-7-13-24-14-20)25-17-26-23(21)28(15-18-8-3-1-4-9-18)16-19-10-5-2-6-11-19/h1-6,8-11,17,20,24H,7,12-16H2,(H,25,26,27).
What are the key properties of 4-N,4-N-dibenzyl-5-nitro-6-N-piperidin-3-ylpyrimidine-4,6-diamine?
4-N,4-N-dibenzyl-5-nitro-6-N-piperidin-3-ylpyrimidine-4,6-diamine has a molecular weight of 418.50 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dibenzyl-5-nitro-6-N-piperidin-3-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 174672636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).