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

C16H18N6O4 — CID 23489109

IUPAC6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESNc1ncnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H18N6O4/c17-15-14(22(23)24)16(19-9-18-15)21-5-3-20(4-6-21)8-11-1-2-12-13(7-11)26-10-25-12/h1-2,7,9H,3-6,8,10H2,(H2,17,18,19)
InChIKeyWBMJMWBPQXMBIC-UHFFFAOYSA-N
MW358.36 g/mol
LogP1.02
Rot. Bonds4

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

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (PubChem CID 23489109) has the molecular formula C16H18N6O4 and a molecular weight of 358.36 g/mol. Its IUPAC name is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
PubChem CID23489109
Molecular FormulaC16H18N6O4
Molecular Weight358.36 g/mol
Exact Mass358.14
IUPAC Name6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESNc1ncnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H18N6O4/c17-15-14(22(23)24)16(19-9-18-15)21-5-3-20(4-6-21)8-11-1-2-12-13(7-11)26-10-25-12/h1-2,7,9H,3-6,8,10H2,(H2,17,18,19)
InChIKeyWBMJMWBPQXMBIC-UHFFFAOYSA-N
XLogP1.02
TPSA119.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 51.02
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'}

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Related Compounds

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine
CID 23490204
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-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 22534942
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidine
CID 3324253
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-N-methyl-5-nitropyrimidin-4-amine
CID 23478091
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-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 22531978
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-(pyridin-2-ylmethyl)pyrimidin-4-amine
CID 3838203
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]-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 23486620
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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (CID 23489109) is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is Nc1ncnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1[N+](=O)[O-].
What is the InChIKey of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The InChIKey is WBMJMWBPQXMBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O4/c17-15-14(22(23)24)16(19-9-18-15)21-5-3-20(4-6-21)8-11-1-2-12-13(7-11)26-10-25-12/h1-2,7,9H,3-6,8,10H2,(H2,17,18,19).
What are the key properties of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-amine has a molecular weight of 358.36 g/mol, XLogP of 1.02, 4 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]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23489109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).