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

C17H13Cl2N5O4 — CID 22333144

IUPAC4-chloro-2-[[2-(5-chloro-2-hydroxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenol
SMILESCc1nc(Nc2cc(Cl)ccc2O)nc(Nc2cc(Cl)ccc2O)c1[N+](=O)[O-]
InChIInChI=1S/C17H13Cl2N5O4/c1-8-15(24(27)28)16(21-11-6-9(18)2-4-13(11)25)23-17(20-8)22-12-7-10(19)3-5-14(12)26/h2-7,25-26H,1H3,(H2,20,21,22,23)
InChIKeyPONVXOBNXKKDFA-UHFFFAOYSA-N
MW422.23 g/mol
LogP4.90
Rot. Bonds5

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

4-chloro-2-[[2-(5-chloro-2-hydroxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenol (PubChem CID 22333144) has the molecular formula C17H13Cl2N5O4 and a molecular weight of 422.23 g/mol. Its IUPAC name is 4-chloro-2-[[2-(5-chloro-2-hydroxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name4-chloro-2-[[2-(5-chloro-2-hydroxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenol
PubChem CID22333144
Molecular FormulaC17H13Cl2N5O4
Molecular Weight422.23 g/mol
Exact Mass421.03
IUPAC Name4-chloro-2-[[2-(5-chloro-2-hydroxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenol
SMILESCc1nc(Nc2cc(Cl)ccc2O)nc(Nc2cc(Cl)ccc2O)c1[N+](=O)[O-]
InChIInChI=1S/C17H13Cl2N5O4/c1-8-15(24(27)28)16(21-11-6-9(18)2-4-13(11)25)23-17(20-8)22-12-7-10(19)3-5-14(12)26/h2-7,25-26H,1H3,(H2,20,21,22,23)
InChIKeyPONVXOBNXKKDFA-UHFFFAOYSA-N
XLogP4.90
TPSA133.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.23
LogP ≤ 54.90
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 4-chloro-2-[[2-(5-chloro-2-hydroxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenol?
The IUPAC name of 4-chloro-2-[[2-(5-chloro-2-hydroxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenol (CID 22333144) is 4-chloro-2-[[2-(5-chloro-2-hydroxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 4-chloro-2-[[2-(5-chloro-2-hydroxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenol?
The canonical SMILES for 4-chloro-2-[[2-(5-chloro-2-hydroxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenol is Cc1nc(Nc2cc(Cl)ccc2O)nc(Nc2cc(Cl)ccc2O)c1[N+](=O)[O-].
What is the InChIKey of 4-chloro-2-[[2-(5-chloro-2-hydroxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenol?
The InChIKey is PONVXOBNXKKDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N5O4/c1-8-15(24(27)28)16(21-11-6-9(18)2-4-13(11)25)23-17(20-8)22-12-7-10(19)3-5-14(12)26/h2-7,25-26H,1H3,(H2,20,21,22,23).
What are the key properties of 4-chloro-2-[[2-(5-chloro-2-hydroxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenol?
4-chloro-2-[[2-(5-chloro-2-hydroxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenol has a molecular weight of 422.23 g/mol, XLogP of 4.90, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[2-(5-chloro-2-hydroxyanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 22333144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).