2-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethoxy]ethanol

C8H11ClN4O4 — CID 62505223

IUPAC2-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethoxy]ethanol
SMILESO=[N+]([O-])c1c(Cl)ncnc1NCCOCCO
InChIInChI=1S/C8H11ClN4O4/c9-7-6(13(15)16)8(12-5-11-7)10-1-3-17-4-2-14/h5,14H,1-4H2,(H,10,11,12)
InChIKeyVMAYCVGQXYYGCE-UHFFFAOYSA-N
MW262.65 g/mol
LogP0.46
Rot. Bonds7

About 2-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethoxy]ethanol

2-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethoxy]ethanol (PubChem CID 62505223) has the molecular formula C8H11ClN4O4 and a molecular weight of 262.65 g/mol. Its IUPAC name is 2-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethoxy]ethanol
PubChem CID62505223
Molecular FormulaC8H11ClN4O4
Molecular Weight262.65 g/mol
Exact Mass262.05
IUPAC Name2-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethoxy]ethanol
SMILESO=[N+]([O-])c1c(Cl)ncnc1NCCOCCO
InChIInChI=1S/C8H11ClN4O4/c9-7-6(13(15)16)8(12-5-11-7)10-1-3-17-4-2-14/h5,14H,1-4H2,(H,10,11,12)
InChIKeyVMAYCVGQXYYGCE-UHFFFAOYSA-N
XLogP0.46
TPSA110.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.65
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one
CID 154151713
3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol
CID 66169975
(2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol
CID 141342242
4-N-[2-(2-methoxyethoxy)ethyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80793151
6-chloro-5-nitro-N-[(E)-pent-3-enyl]pyrimidin-4-amine
CID 106195915
3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4-methoxybutan-1-ol
CID 106162487
6-chloro-N-(3-methylsulfonylpropyl)-5-nitropyrimidin-4-amine
CID 62100715
5-nitro-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
CID 80846201
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 114163835
2-[2-[3-[2-(2-hydroxyethoxy)ethylamino]-2-nitroanilino]ethoxy]ethanol
CID 54067877
6-chloro-N-(7-methyloctyl)-5-nitropyrimidin-4-amine
CID 107817575
6-chloro-N-[2-(3,5-difluorophenyl)ethyl]-5-nitropyrimidin-4-amine
CID 62614734

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethoxy]ethanol?
The IUPAC name of 2-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethoxy]ethanol (CID 62505223) is 2-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethoxy]ethanol is O=[N+]([O-])c1c(Cl)ncnc1NCCOCCO.
What is the InChIKey of 2-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethoxy]ethanol?
The InChIKey is VMAYCVGQXYYGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN4O4/c9-7-6(13(15)16)8(12-5-11-7)10-1-3-17-4-2-14/h5,14H,1-4H2,(H,10,11,12).
What are the key properties of 2-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethoxy]ethanol?
2-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethoxy]ethanol has a molecular weight of 262.65 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethoxy]ethanol is sourced from PubChem (CID 62505223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).