N-(3,4-dimethylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine

C22H24N6O2 — CID 23484797

IUPACN-(3,4-dimethylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
SMILESCc1ccc(Nc2ncnc(N3CCN(c4ccccc4)CC3)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C22H24N6O2/c1-16-8-9-18(14-17(16)2)25-21-20(28(29)30)22(24-15-23-21)27-12-10-26(11-13-27)19-6-4-3-5-7-19/h3-9,14-15H,10-13H2,1-2H3,(H,23,24,25)
InChIKeyPGOKSUKLSABIKO-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.07
Rot. Bonds5

About N-(3,4-dimethylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine

N-(3,4-dimethylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 23484797) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID23484797
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC NameN-(3,4-dimethylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
SMILESCc1ccc(Nc2ncnc(N3CCN(c4ccccc4)CC3)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C22H24N6O2/c1-16-8-9-18(14-17(16)2)25-21-20(28(29)30)22(24-15-23-21)27-12-10-26(11-13-27)19-6-4-3-5-7-19/h3-9,14-15H,10-13H2,1-2H3,(H,23,24,25)
InChIKeyPGOKSUKLSABIKO-UHFFFAOYSA-N
XLogP4.07
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.07
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 N-(3,4-dimethylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-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

6-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23484801
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23484859
N-(3-bromophenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490559
N-(4-methoxyphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490505
N-(3-chloro-4-methylphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485225
6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532452
N-(6-methyl-2-pyridinyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23480795
6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
CID 23490857
N-(5-methyl-2-pyridinyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490569
6-(4-methylpiperazin-1-yl)-5-nitro-N-phenylpyrimidin-4-amine
CID 23490122
N-(3-chloro-4-methylphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485370
6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532903

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of N-(3,4-dimethylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine (CID 23484797) is N-(3,4-dimethylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(3,4-dimethylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-(3,4-dimethylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine is Cc1ccc(Nc2ncnc(N3CCN(c4ccccc4)CC3)c2[N+](=O)[O-])cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is PGOKSUKLSABIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-16-8-9-18(14-17(16)2)25-21-20(28(29)30)22(24-15-23-21)27-12-10-26(11-13-27)19-6-4-3-5-7-19/h3-9,14-15H,10-13H2,1-2H3,(H,23,24,25).
What are the key properties of N-(3,4-dimethylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?
N-(3,4-dimethylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 404.47 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 23484797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).