4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine

C21H27N7O4 — CID 23490204

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine
SMILESCN1CCN(c2ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C21H27N7O4/c1-24-4-8-26(9-5-24)20-19(28(29)30)21(23-14-22-20)27-10-6-25(7-11-27)13-16-2-3-17-18(12-16)32-15-31-17/h2-3,12,14H,4-11,13,15H2,1H3
InChIKeySHKJGVYXQONUBN-UHFFFAOYSA-N
MW441.49 g/mol
LogP1.19
Rot. Bonds5

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine (PubChem CID 23490204) has the molecular formula C21H27N7O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine
PubChem CID23490204
Molecular FormulaC21H27N7O4
Molecular Weight441.49 g/mol
Exact Mass441.21
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine
SMILESCN1CCN(c2ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C21H27N7O4/c1-24-4-8-26(9-5-24)20-19(28(29)30)21(23-14-22-20)27-10-6-25(7-11-27)13-16-2-3-17-18(12-16)32-15-31-17/h2-3,12,14H,4-11,13,15H2,1H3
InChIKeySHKJGVYXQONUBN-UHFFFAOYSA-N
XLogP1.19
TPSA100.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine with MolForge

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Related Compounds

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23489109
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidine
CID 3324253
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidine
CID 23479295
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-N-methyl-5-nitropyrimidin-4-amine
CID 23478091
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]-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 22531978
methyl 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 3703126
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-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 23486620
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]-N-[2-(1,3-dioxolan-2-yl)ethyl]-N-methyl-5-nitropyrimidin-4-amine
CID 3817334
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine
CID 3838203

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine (CID 23490204) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine is CN1CCN(c2ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine?
The InChIKey is SHKJGVYXQONUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O4/c1-24-4-8-26(9-5-24)20-19(28(29)30)21(23-14-22-20)27-10-6-25(7-11-27)13-16-2-3-17-18(12-16)32-15-31-17/h2-3,12,14H,4-11,13,15H2,1H3.
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine has a molecular weight of 441.49 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine is sourced from PubChem (CID 23490204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).