2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine

C16H17N5O4 — CID 30450105

IUPAC2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine
SMILESO=[N+]([O-])c1cc2c(cc1CN1CCN(c3ncccn3)CC1)OCO2
InChIInChI=1S/C16H17N5O4/c22-21(23)13-9-15-14(24-11-25-15)8-12(13)10-19-4-6-20(7-5-19)16-17-2-1-3-18-16/h1-3,8-9H,4-7,10-11H2
InChIKeyMSVAWEDXLALARA-UHFFFAOYSA-N
MW343.34 g/mol
LogP1.44
Rot. Bonds4

About 2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine

2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine (PubChem CID 30450105) has the molecular formula C16H17N5O4 and a molecular weight of 343.34 g/mol. Its IUPAC name is 2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine
PubChem CID30450105
Molecular FormulaC16H17N5O4
Molecular Weight343.34 g/mol
Exact Mass343.13
IUPAC Name2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine
SMILESO=[N+]([O-])c1cc2c(cc1CN1CCN(c3ncccn3)CC1)OCO2
InChIInChI=1S/C16H17N5O4/c22-21(23)13-9-15-14(24-11-25-15)8-12(13)10-19-4-6-20(7-5-19)16-17-2-1-3-18-16/h1-3,8-9H,4-7,10-11H2
InChIKeyMSVAWEDXLALARA-UHFFFAOYSA-N
XLogP1.44
TPSA93.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 1377137
1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 1377136
1-(2,3-dimethylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;oxalic acid
CID 163327678
(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 9269233
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
5-(2,2-dimethylpropyl)-6-nitro-1,3-benzodioxole
CID 20811673
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(3-nitrophenyl)piperazine
CID 112828801
methane;(6-nitro-1,3-benzodioxol-5-yl)methanol
CID 67840486
1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 10186263
2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]piperazin-1-yl]pyrimidine
CID 13309342
1-[(2-fluorophenyl)methyl]-4-(3-nitro-2-pyridinyl)piperazine
CID 9109597
1-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine
CID 39732315

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine (CID 30450105) is 2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine is O=[N+]([O-])c1cc2c(cc1CN1CCN(c3ncccn3)CC1)OCO2.
What is the InChIKey of 2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine?
The InChIKey is MSVAWEDXLALARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4/c22-21(23)13-9-15-14(24-11-25-15)8-12(13)10-19-4-6-20(7-5-19)16-17-2-1-3-18-16/h1-3,8-9H,4-7,10-11H2.
What are the key properties of 2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine?
2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine has a molecular weight of 343.34 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 30450105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).