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

C17H15N5O4 — CID 3089586

IUPAC4-[[2-(4-hydroxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenol
SMILESCc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H15N5O4/c1-10-15(22(25)26)16(19-11-2-6-13(23)7-3-11)21-17(18-10)20-12-4-8-14(24)9-5-12/h2-9,23-24H,1H3,(H2,18,19,20,21)
InChIKeyXCYXORSQESTCIS-UHFFFAOYSA-N
MW353.34 g/mol
LogP3.59
Rot. Bonds5

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

4-[[2-(4-hydroxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenol (PubChem CID 3089586) has the molecular formula C17H15N5O4 and a molecular weight of 353.34 g/mol. Its IUPAC name is 4-[[2-(4-hydroxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name4-[[2-(4-hydroxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenol
PubChem CID3089586
Molecular FormulaC17H15N5O4
Molecular Weight353.34 g/mol
Exact Mass353.11
IUPAC Name4-[[2-(4-hydroxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenol
SMILESCc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H15N5O4/c1-10-15(22(25)26)16(19-11-2-6-13(23)7-3-11)21-17(18-10)20-12-4-8-14(24)9-5-12/h2-9,23-24H,1H3,(H2,18,19,20,21)
InChIKeyXCYXORSQESTCIS-UHFFFAOYSA-N
XLogP3.59
TPSA133.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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 4-[[2-(4-hydroxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenol?
The IUPAC name of 4-[[2-(4-hydroxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenol (CID 3089586) is 4-[[2-(4-hydroxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 4-[[2-(4-hydroxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenol?
The canonical SMILES for 4-[[2-(4-hydroxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenol is Cc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(O)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-[[2-(4-hydroxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenol?
The InChIKey is XCYXORSQESTCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O4/c1-10-15(22(25)26)16(19-11-2-6-13(23)7-3-11)21-17(18-10)20-12-4-8-14(24)9-5-12/h2-9,23-24H,1H3,(H2,18,19,20,21).
What are the key properties of 4-[[2-(4-hydroxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenol?
4-[[2-(4-hydroxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenol has a molecular weight of 353.34 g/mol, XLogP of 3.59, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-hydroxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 3089586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).