3-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]benzene-1,3-diamine

C16H20N6O2 — CID 67995022

IUPAC3-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]benzene-1,3-diamine
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(Nc3cccc(N)c3)n2)CC1
InChIInChI=1S/C16H20N6O2/c1-20-7-9-21(10-8-20)15-6-5-14(22(23)24)16(19-15)18-13-4-2-3-12(17)11-13/h2-6,11H,7-10,17H2,1H3,(H,18,19)
InChIKeyFCLYPPXXAGEZIS-UHFFFAOYSA-N
MW328.38 g/mol
LogP2.07
Rot. Bonds4

About 3-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]benzene-1,3-diamine

3-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]benzene-1,3-diamine (PubChem CID 67995022) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 3-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]benzene-1,3-diamine
PubChem CID67995022
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Name3-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]benzene-1,3-diamine
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(Nc3cccc(N)c3)n2)CC1
InChIInChI=1S/C16H20N6O2/c1-20-7-9-21(10-8-20)15-6-5-14(22(23)24)16(19-15)18-13-4-2-3-12(17)11-13/h2-6,11H,7-10,17H2,1H3,(H,18,19)
InChIKeyFCLYPPXXAGEZIS-UHFFFAOYSA-N
XLogP2.07
TPSA100.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine
CID 21354525
4-N-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3311464
N-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]-3-nitropyridin-2-amine
CID 18967507
6-N-(3-aminophenyl)-3-nitropyridine-2,6-diamine
CID 79825461
1-methyl-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine
CID 133407191
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-3-nitro-6-piperazin-1-ylpyridin-2-amine
CID 67995714
3-nitro-2-N-(3-propan-2-ylphenyl)pyridine-2,6-diamine
CID 80759844
4-[4-(5-amino-2-nitrophenyl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 122159781
5-(3-aminoanilino)-2-nitrophenol
CID 118874786
4-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 58160172
N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-3-nitropyridin-2-amine
CID 133273122

Frequently Asked Questions

What is the IUPAC name of 3-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]benzene-1,3-diamine?
The IUPAC name of 3-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]benzene-1,3-diamine (CID 67995022) is 3-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]benzene-1,3-diamine is CN1CCN(c2ccc([N+](=O)[O-])c(Nc3cccc(N)c3)n2)CC1.
What is the InChIKey of 3-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]benzene-1,3-diamine?
The InChIKey is FCLYPPXXAGEZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-20-7-9-21(10-8-20)15-6-5-14(22(23)24)16(19-15)18-13-4-2-3-12(17)11-13/h2-6,11H,7-10,17H2,1H3,(H,18,19).
What are the key properties of 3-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]benzene-1,3-diamine?
3-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]benzene-1,3-diamine has a molecular weight of 328.38 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]benzene-1,3-diamine is sourced from PubChem (CID 67995022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).