6-(4-ethylpiperazin-1-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine

C17H23N7O2 — CID 3422288

IUPAC6-(4-ethylpiperazin-1-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
SMILESCCN1CCN(c2nc(N(C)c3ccccc3)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H23N7O2/c1-3-22-9-11-23(12-10-22)16-14(24(25)26)15(18)19-17(20-16)21(2)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3,(H2,18,19,20)
InChIKeyZGDSPFBRYIZNRA-UHFFFAOYSA-N
MW357.42 g/mol
LogP1.88
Rot. Bonds5

About 6-(4-ethylpiperazin-1-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine

6-(4-ethylpiperazin-1-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine (PubChem CID 3422288) has the molecular formula C17H23N7O2 and a molecular weight of 357.42 g/mol. Its IUPAC name is 6-(4-ethylpiperazin-1-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(4-ethylpiperazin-1-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
PubChem CID3422288
Molecular FormulaC17H23N7O2
Molecular Weight357.42 g/mol
Exact Mass357.19
IUPAC Name6-(4-ethylpiperazin-1-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
SMILESCCN1CCN(c2nc(N(C)c3ccccc3)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H23N7O2/c1-3-22-9-11-23(12-10-22)16-14(24(25)26)15(18)19-17(20-16)21(2)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3,(H2,18,19,20)
InChIKeyZGDSPFBRYIZNRA-UHFFFAOYSA-N
XLogP1.88
TPSA104.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 51.88
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylpiperazin-1-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of 6-(4-ethylpiperazin-1-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine (CID 3422288) is 6-(4-ethylpiperazin-1-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-(4-ethylpiperazin-1-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 6-(4-ethylpiperazin-1-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine is CCN1CCN(c2nc(N(C)c3ccccc3)nc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 6-(4-ethylpiperazin-1-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine?
The InChIKey is ZGDSPFBRYIZNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O2/c1-3-22-9-11-23(12-10-22)16-14(24(25)26)15(18)19-17(20-16)21(2)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3,(H2,18,19,20).
What are the key properties of 6-(4-ethylpiperazin-1-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine?
6-(4-ethylpiperazin-1-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine has a molecular weight of 357.42 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylpiperazin-1-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 3422288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).