N,N-dibenzyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine

C24H27N5O2 — CID 23488279

IUPACN,N-dibenzyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCC1CCN(c2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C24H27N5O2/c1-19-12-14-27(15-13-19)23-22(29(30)31)24(26-18-25-23)28(16-20-8-4-2-5-9-20)17-21-10-6-3-7-11-21/h2-11,18-19H,12-17H2,1H3
InChIKeyZAMCRMQHNIRFOX-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.83
Rot. Bonds7

About N,N-dibenzyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine

N,N-dibenzyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 23488279) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is N,N-dibenzyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN,N-dibenzyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
PubChem CID23488279
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC NameN,N-dibenzyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCC1CCN(c2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C24H27N5O2/c1-19-12-14-27(15-13-19)23-22(29(30)31)24(26-18-25-23)28(16-20-8-4-2-5-9-20)17-21-10-6-3-7-11-21/h2-11,18-19H,12-17H2,1H3
InChIKeyZAMCRMQHNIRFOX-UHFFFAOYSA-N
XLogP4.83
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N,N-dibenzyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine 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

N,N-dibenzyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine
CID 23488331
N,N-dibenzyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23488416
3-[benzyl-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]propanenitrile
CID 3725451
3-[[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 23491346
6-(4-benzylpiperazin-1-yl)-N-(cyclopropylmethyl)-5-nitro-N-propylpyrimidin-4-amine
CID 3747252
ethyl 2-[benzyl-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]acetate
CID 5154434
1-[6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane
CID 23489699
N-benzyl-N-methyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23477954
4-N,4-N-dibenzyl-5-nitropyrimidine-4,6-diamine
CID 23488261
N,N-dibenzyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
CID 23488282
4-N,4-N-dibenzyl-6-N-cycloheptyl-5-nitropyrimidine-4,6-diamine
CID 23488429
N-methyl-5-nitro-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidin-4-amine
CID 3847713

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of N,N-dibenzyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (CID 23488279) is N,N-dibenzyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N,N-dibenzyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N,N-dibenzyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is CC1CCN(c2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of N,N-dibenzyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is ZAMCRMQHNIRFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-19-12-14-27(15-13-19)23-22(29(30)31)24(26-18-25-23)28(16-20-8-4-2-5-9-20)17-21-10-6-3-7-11-21/h2-11,18-19H,12-17H2,1H3.
What are the key properties of N,N-dibenzyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
N,N-dibenzyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 417.51 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23488279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).