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

C16H13N5O4 — CID 3615474

IUPAC2-[[2-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol
SMILESO=[N+]([O-])c1cnc(Nc2ccccc2O)nc1Nc1ccccc1O
InChIInChI=1S/C16H13N5O4/c22-13-7-3-1-5-10(13)18-15-12(21(24)25)9-17-16(20-15)19-11-6-2-4-8-14(11)23/h1-9,22-23H,(H2,17,18,19,20)
InChIKeyZZOPNOMJTCNSLW-UHFFFAOYSA-N
MW339.31 g/mol
LogP3.28
Rot. Bonds5

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

2-[[2-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol (PubChem CID 3615474) has the molecular formula C16H13N5O4 and a molecular weight of 339.31 g/mol. Its IUPAC name is 2-[[2-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name2-[[2-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol
PubChem CID3615474
Molecular FormulaC16H13N5O4
Molecular Weight339.31 g/mol
Exact Mass339.10
IUPAC Name2-[[2-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol
SMILESO=[N+]([O-])c1cnc(Nc2ccccc2O)nc1Nc1ccccc1O
InChIInChI=1S/C16H13N5O4/c22-13-7-3-1-5-10(13)18-15-12(21(24)25)9-17-16(20-15)19-11-6-2-4-8-14(11)23/h1-9,22-23H,(H2,17,18,19,20)
InChIKeyZZOPNOMJTCNSLW-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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Related Compounds

4-[[2-(4-Hydroxyanilino)pyrimidin-4-yl]amino]phenol
CID 3008640
2,4-Bisanilinopyrimidine, 18
CID 22060262
4-Chloro-2-[[2-(5-chloro-2-hydroxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenol
CID 22333144
2-[[2-(2-Hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid
CID 44521953
2-[[2-[4-(4-Methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid
CID 44536037
2-({4-nitro-1-methyl-1H-imidazol-5-yl}amino)phenol
CID 5363038
4-[(3-Nitropyridin-2-YL)amino]phenol
CID 15175081
3-Pyridinol, 2-((3-nitro-2-pyridinyl)amino)-
CID 5745455
4-[(4-Amino-5-nitropyrimidin-2-yl)amino]-2,6-difluorophenol
CID 156016865
N-(2-methoxyphenyl)-3,5-dinitropyridin-2-amine
CID 2837279
4-({2-[(4-Hydroxyphenyl)amino]-6-methyl-5-nitropyrimidin-4-yl}amino)phenol
CID 3089586
2,2'-[(5-Nitro-4,6-pyrimidinediyl)diimino]diphenol
CID 5343863

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol?
The IUPAC name of 2-[[2-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol (CID 3615474) is 2-[[2-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 2-[[2-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol?
The canonical SMILES for 2-[[2-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol is O=[N+]([O-])c1cnc(Nc2ccccc2O)nc1Nc1ccccc1O.
What is the InChIKey of 2-[[2-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol?
The InChIKey is ZZOPNOMJTCNSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O4/c22-13-7-3-1-5-10(13)18-15-12(21(24)25)9-17-16(20-15)19-11-6-2-4-8-14(11)23/h1-9,22-23H,(H2,17,18,19,20).
What are the key properties of 2-[[2-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol?
2-[[2-(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-[[2-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 3615474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).