2-[[6-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol

C16H13N5O4 — CID 5343863

IUPAC2-[[6-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol
SMILESO=[N+]([O-])c1c(Nc2ccccc2O)ncnc1Nc1ccccc1O
InChIInChI=1S/C16H13N5O4/c22-12-7-3-1-5-10(12)19-15-14(21(24)25)16(18-9-17-15)20-11-6-2-4-8-13(11)23/h1-9,22-23H,(H2,17,18,19,20)
InChIKeyCLLZPFUQJWQDTE-UHFFFAOYSA-N
MW339.31 g/mol
LogP3.28
Rot. Bonds5

About 2-[[6-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol

2-[[6-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol (PubChem CID 5343863) has the molecular formula C16H13N5O4 and a molecular weight of 339.31 g/mol. Its IUPAC name is 2-[[6-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name2-[[6-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol
PubChem CID5343863
Molecular FormulaC16H13N5O4
Molecular Weight339.31 g/mol
Exact Mass339.10
IUPAC Name2-[[6-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol
SMILESO=[N+]([O-])c1c(Nc2ccccc2O)ncnc1Nc1ccccc1O
InChIInChI=1S/C16H13N5O4/c22-12-7-3-1-5-10(12)19-15-14(21(24)25)16(18-9-17-15)20-11-6-2-4-8-13(11)23/h1-9,22-23H,(H2,17,18,19,20)
InChIKeyCLLZPFUQJWQDTE-UHFFFAOYSA-N
XLogP3.28
TPSA133.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol?
The IUPAC name of 2-[[6-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol (CID 5343863) is 2-[[6-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 2-[[6-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol?
The canonical SMILES for 2-[[6-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol is O=[N+]([O-])c1c(Nc2ccccc2O)ncnc1Nc1ccccc1O.
What is the InChIKey of 2-[[6-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol?
The InChIKey is CLLZPFUQJWQDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O4/c22-12-7-3-1-5-10(12)19-15-14(21(24)25)16(18-9-17-15)20-11-6-2-4-8-13(11)23/h1-9,22-23H,(H2,17,18,19,20).
What are the key properties of 2-[[6-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol?
2-[[6-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol has a molecular weight of 339.31 g/mol, XLogP of 3.28, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 5343863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).