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

C13H16N6O4 — CID 4269045

IUPAC2-[[6-amino-2-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]ethanol
SMILESCOc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NCCO)n2)cc1
InChIInChI=1S/C13H16N6O4/c1-23-9-4-2-8(3-5-9)16-13-17-11(14)10(19(21)22)12(18-13)15-6-7-20/h2-5,20H,6-7H2,1H3,(H4,14,15,16,17,18)
InChIKeyMIQPRJLDVRECPY-UHFFFAOYSA-N
MW320.31 g/mol
LogP1.12
Rot. Bonds7

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

2-[[6-amino-2-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]ethanol (PubChem CID 4269045) has the molecular formula C13H16N6O4 and a molecular weight of 320.31 g/mol. Its IUPAC name is 2-[[6-amino-2-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-amino-2-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]ethanol
PubChem CID4269045
Molecular FormulaC13H16N6O4
Molecular Weight320.31 g/mol
Exact Mass320.12
IUPAC Name2-[[6-amino-2-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]ethanol
SMILESCOc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NCCO)n2)cc1
InChIInChI=1S/C13H16N6O4/c1-23-9-4-2-8(3-5-9)16-13-17-11(14)10(19(21)22)12(18-13)15-6-7-20/h2-5,20H,6-7H2,1H3,(H4,14,15,16,17,18)
InChIKeyMIQPRJLDVRECPY-UHFFFAOYSA-N
XLogP1.12
TPSA148.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 2-[[6-amino-2-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[6-amino-2-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]ethanol (CID 4269045) is 2-[[6-amino-2-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-amino-2-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[6-amino-2-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]ethanol is COc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NCCO)n2)cc1.
What is the InChIKey of 2-[[6-amino-2-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]ethanol?
The InChIKey is MIQPRJLDVRECPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O4/c1-23-9-4-2-8(3-5-9)16-13-17-11(14)10(19(21)22)12(18-13)15-6-7-20/h2-5,20H,6-7H2,1H3,(H4,14,15,16,17,18).
What are the key properties of 2-[[6-amino-2-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]ethanol?
2-[[6-amino-2-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]ethanol has a molecular weight of 320.31 g/mol, XLogP of 1.12, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 4269045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).