6-N-(2-ethylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine

C17H23N7O2 — CID 23482643

IUPAC6-N-(2-ethylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
SMILESCCc1ccccc1Nc1ncnc(NN2CCN(C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C17H23N7O2/c1-3-13-6-4-5-7-14(13)20-16-15(24(25)26)17(19-12-18-16)21-23-10-8-22(2)9-11-23/h4-7,12H,3,8-11H2,1-2H3,(H2,18,19,20,21)
InChIKeyJUXYOGQXQNNLBM-UHFFFAOYSA-N
MW357.42 g/mol
LogP2.27
Rot. Bonds6

About 6-N-(2-ethylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine

6-N-(2-ethylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23482643) has the molecular formula C17H23N7O2 and a molecular weight of 357.42 g/mol. Its IUPAC name is 6-N-(2-ethylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2-ethylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID23482643
Molecular FormulaC17H23N7O2
Molecular Weight357.42 g/mol
Exact Mass357.19
IUPAC Name6-N-(2-ethylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
SMILESCCc1ccccc1Nc1ncnc(NN2CCN(C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C17H23N7O2/c1-3-13-6-4-5-7-14(13)20-16-15(24(25)26)17(19-12-18-16)21-23-10-8-22(2)9-11-23/h4-7,12H,3,8-11H2,1-2H3,(H2,18,19,20,21)
InChIKeyJUXYOGQXQNNLBM-UHFFFAOYSA-N
XLogP2.27
TPSA99.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 52.27
H-Bond Donors ≤ 52
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

4-N-(4-methylpiperazin-1-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23484186
4-N,6-N-bis(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482571
4-N-(2-ethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23482591
4-N-(4-methylpiperazin-1-yl)-5-nitro-6-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22526326
6-N-(2-ethylphenyl)-4-N-(2-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23482652
4-N-(2-bromophenyl)-6-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482676
6-N-(2,5-dichlorophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 22526342
4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 2959709
6-N-(4-iodophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 22526362
4-N-(2-ethylphenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482682
6-(2-tert-butylhydrazinyl)-N-(2-ethylphenyl)-5-nitropyrimidin-4-amine
CID 23482737
4-N-(2-ethylphenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482572

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-ethylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2-ethylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine (CID 23482643) is 6-N-(2-ethylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2-ethylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2-ethylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine is CCc1ccccc1Nc1ncnc(NN2CCN(C)CC2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-(2-ethylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is JUXYOGQXQNNLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O2/c1-3-13-6-4-5-7-14(13)20-16-15(24(25)26)17(19-12-18-16)21-23-10-8-22(2)9-11-23/h4-7,12H,3,8-11H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 6-N-(2-ethylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine?
6-N-(2-ethylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 357.42 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-ethylphenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23482643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).