N,N-dibenzyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine

C27H25N5O2 — CID 23488331

IUPACN,N-dibenzyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(N(Cc2ccccc2)Cc2ccccc2)ncnc1N1CCc2ccccc2C1
InChIInChI=1S/C27H25N5O2/c33-32(34)25-26(30-16-15-23-13-7-8-14-24(23)19-30)28-20-29-27(25)31(17-21-9-3-1-4-10-21)18-22-11-5-2-6-12-22/h1-14,20H,15-19H2
InChIKeyCGWBWHPTXCCOPU-UHFFFAOYSA-N
MW451.53 g/mol
LogP5.15
Rot. Bonds7

About N,N-dibenzyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine

N,N-dibenzyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine (PubChem CID 23488331) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is N,N-dibenzyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN,N-dibenzyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine
PubChem CID23488331
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC NameN,N-dibenzyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(N(Cc2ccccc2)Cc2ccccc2)ncnc1N1CCc2ccccc2C1
InChIInChI=1S/C27H25N5O2/c33-32(34)25-26(30-16-15-23-13-7-8-14-24(23)19-30)28-20-29-27(25)31(17-21-9-3-1-4-10-21)18-22-11-5-2-6-12-22/h1-14,20H,15-19H2
InChIKeyCGWBWHPTXCCOPU-UHFFFAOYSA-N
XLogP5.15
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.15
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-(3,4-dihydro-1H-isoquinolin-2-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-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23488279
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
4-N,4-N-dibenzyl-5-nitropyrimidine-4,6-diamine
CID 23488261
2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-yl]-1,1-dimethylhydrazine
CID 22528085
2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carbonitrile
CID 133362932
N,N-dibenzyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
CID 23488282
N-benzyl-6-(2,3-dihydroindol-1-yl)-5-nitro-N-pyridin-2-ylpyrimidin-4-amine
CID 23481848
ethyl 2-[benzyl-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]acetate
CID 5154434
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluorophenyl)-5-nitropyrimidin-4-amine
CID 22527662
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethylphenyl)-5-nitropyrimidin-4-amine
CID 23482894
2-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 22531642

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of N,N-dibenzyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine (CID 23488331) is N,N-dibenzyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N,N-dibenzyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N,N-dibenzyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(N(Cc2ccccc2)Cc2ccccc2)ncnc1N1CCc2ccccc2C1.
What is the InChIKey of N,N-dibenzyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine?
The InChIKey is CGWBWHPTXCCOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2/c33-32(34)25-26(30-16-15-23-13-7-8-14-24(23)19-30)28-20-29-27(25)31(17-21-9-3-1-4-10-21)18-22-11-5-2-6-12-22/h1-14,20H,15-19H2.
What are the key properties of N,N-dibenzyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine?
N,N-dibenzyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine has a molecular weight of 451.53 g/mol, XLogP of 5.15, 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-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23488331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).