6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-5-nitropyrimidin-4-amine

C23H24N6O4 — CID 22531978

IUPAC6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
SMILESCc1ccccc1Nc1ncnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C23H24N6O4/c1-16-4-2-3-5-18(16)26-22-21(29(30)31)23(25-14-24-22)28-10-8-27(9-11-28)13-17-6-7-19-20(12-17)33-15-32-19/h2-7,12,14H,8-11,13,15H2,1H3,(H,24,25,26)
InChIKeyYRRUHOKFHQJAOO-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.49
Rot. Bonds6

About 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-5-nitropyrimidin-4-amine

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-5-nitropyrimidin-4-amine (PubChem CID 22531978) has the molecular formula C23H24N6O4 and a molecular weight of 448.48 g/mol. Its IUPAC name is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
PubChem CID22531978
Molecular FormulaC23H24N6O4
Molecular Weight448.48 g/mol
Exact Mass448.19
IUPAC Name6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
SMILESCc1ccccc1Nc1ncnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C23H24N6O4/c1-16-4-2-3-5-18(16)26-22-21(29(30)31)23(25-14-24-22)28-10-8-27(9-11-28)13-17-6-7-19-20(12-17)33-15-32-19/h2-7,12,14H,8-11,13,15H2,1H3,(H,24,25,26)
InChIKeyYRRUHOKFHQJAOO-UHFFFAOYSA-N
XLogP3.49
TPSA105.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-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

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-bromophenyl)-5-nitropyrimidin-4-amine
CID 22532217
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
CID 22531857
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine
CID 22529117
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 23486620
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine
CID 3838203
N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 22536718
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine
CID 23490204
methyl 4-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533766
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine
CID 3561814
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 22534942
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23489109
N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 22536125

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-5-nitropyrimidin-4-amine (CID 22531978) is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-5-nitropyrimidin-4-amine is Cc1ccccc1Nc1ncnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1[N+](=O)[O-].
What is the InChIKey of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-5-nitropyrimidin-4-amine?
The InChIKey is YRRUHOKFHQJAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4/c1-16-4-2-3-5-18(16)26-22-21(29(30)31)23(25-14-24-22)28-10-8-27(9-11-28)13-17-6-7-19-20(12-17)33-15-32-19/h2-7,12,14H,8-11,13,15H2,1H3,(H,24,25,26).
What are the key properties of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-5-nitropyrimidin-4-amine?
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-5-nitropyrimidin-4-amine has a molecular weight of 448.48 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22531978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).