2-[[7-[(4,6-dichloropyrimidin-5-yl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol

C13H11Cl2N7O4 — CID 3343197

IUPAC2-[[7-[(4,6-dichloropyrimidin-5-yl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol
SMILESCN(CCO)c1cc(Nc2c(Cl)ncnc2Cl)c2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C13H11Cl2N7O4/c1-21(2-3-23)7-4-6(18-10-12(14)16-5-17-13(10)15)8-9(20-26-19-8)11(7)22(24)25/h4-5,18,23H,2-3H2,1H3
InChIKeyPYFBCFJZTSLMCZ-UHFFFAOYSA-N
MW400.18 g/mol
LogP2.40
Rot. Bonds6

About 2-[[7-[(4,6-dichloropyrimidin-5-yl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol

2-[[7-[(4,6-dichloropyrimidin-5-yl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol (PubChem CID 3343197) has the molecular formula C13H11Cl2N7O4 and a molecular weight of 400.18 g/mol. Its IUPAC name is 2-[[7-[(4,6-dichloropyrimidin-5-yl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol.

Molecular Properties

Compound Name2-[[7-[(4,6-dichloropyrimidin-5-yl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol
PubChem CID3343197
Molecular FormulaC13H11Cl2N7O4
Molecular Weight400.18 g/mol
Exact Mass399.02
IUPAC Name2-[[7-[(4,6-dichloropyrimidin-5-yl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol
SMILESCN(CCO)c1cc(Nc2c(Cl)ncnc2Cl)c2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C13H11Cl2N7O4/c1-21(2-3-23)7-4-6(18-10-12(14)16-5-17-13(10)15)8-9(20-26-19-8)11(7)22(24)25/h4-5,18,23H,2-3H2,1H3
InChIKeyPYFBCFJZTSLMCZ-UHFFFAOYSA-N
XLogP2.40
TPSA143.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.18
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[7-[(4,6-dichloropyrimidin-5-yl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol with MolForge

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Related Compounds

2-[[7-(2,5-dimethoxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol
CID 3716085
3-[[5-[2-hydroxyethyl(methyl)amino]-4-nitro-2,1,3-benzoxadiazol-7-yl]-methylamino]propanenitrile
CID 3809530
2-[[7-(3,5-dimethylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol
CID 5053814
2-[(6-chloro-5-nitropyrimidin-4-yl)-(2-hydroxyethyl)amino]ethanol
CID 13157472
2-[[7-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol
CID 3783466
7-N-(5-bromo-2-pyridinyl)-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 3334979
3-[[7-[4-(dimethylamino)anilino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
CID 3813441
2-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]ethanol
CID 51045406
2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]ethanol
CID 80943199
2-[[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile
CID 3829219
6-chloro-N-methyl-5-nitro-N-propylpyrimidin-4-amine
CID 62102659
2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]-N,N-dimethylacetamide
CID 62101026

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(4,6-dichloropyrimidin-5-yl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol?
The IUPAC name of 2-[[7-[(4,6-dichloropyrimidin-5-yl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol (CID 3343197) is 2-[[7-[(4,6-dichloropyrimidin-5-yl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol.
What is the SMILES notation for 2-[[7-[(4,6-dichloropyrimidin-5-yl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol?
The canonical SMILES for 2-[[7-[(4,6-dichloropyrimidin-5-yl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol is CN(CCO)c1cc(Nc2c(Cl)ncnc2Cl)c2nonc2c1[N+](=O)[O-].
What is the InChIKey of 2-[[7-[(4,6-dichloropyrimidin-5-yl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol?
The InChIKey is PYFBCFJZTSLMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N7O4/c1-21(2-3-23)7-4-6(18-10-12(14)16-5-17-13(10)15)8-9(20-26-19-8)11(7)22(24)25/h4-5,18,23H,2-3H2,1H3.
What are the key properties of 2-[[7-[(4,6-dichloropyrimidin-5-yl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol?
2-[[7-[(4,6-dichloropyrimidin-5-yl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol has a molecular weight of 400.18 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[(4,6-dichloropyrimidin-5-yl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol is sourced from PubChem (CID 3343197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).