2,6-dichloro-4-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]phenol

C17H12Cl3FN4O2 — CID 15604442

IUPAC2,6-dichloro-4-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]phenol
SMILESCOc1ccc(Nc2nc(Nc3cc(Cl)c(O)c(Cl)c3)ncc2F)cc1Cl
InChIInChI=1S/C17H12Cl3FN4O2/c1-27-14-3-2-8(4-10(14)18)23-16-13(21)7-22-17(25-16)24-9-5-11(19)15(26)12(20)6-9/h2-7,26H,1H3,(H2,22,23,24,25)
InChIKeyRAYTVMVTRSGXIE-UHFFFAOYSA-N
MW429.67 g/mol
LogP5.78
Rot. Bonds5

About 2,6-dichloro-4-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]phenol

2,6-dichloro-4-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]phenol (PubChem CID 15604442) has the molecular formula C17H12Cl3FN4O2 and a molecular weight of 429.67 g/mol. Its IUPAC name is 2,6-dichloro-4-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]phenol.

Molecular Properties

Compound Name2,6-dichloro-4-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]phenol
PubChem CID15604442
Molecular FormulaC17H12Cl3FN4O2
Molecular Weight429.67 g/mol
Exact Mass428.00
IUPAC Name2,6-dichloro-4-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]phenol
SMILESCOc1ccc(Nc2nc(Nc3cc(Cl)c(O)c(Cl)c3)ncc2F)cc1Cl
InChIInChI=1S/C17H12Cl3FN4O2/c1-27-14-3-2-8(4-10(14)18)23-16-13(21)7-22-17(25-16)24-9-5-11(19)15(26)12(20)6-9/h2-7,26H,1H3,(H2,22,23,24,25)
InChIKeyRAYTVMVTRSGXIE-UHFFFAOYSA-N
XLogP5.78
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.67
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 2,6-dichloro-4-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]phenol?
The IUPAC name of 2,6-dichloro-4-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]phenol (CID 15604442) is 2,6-dichloro-4-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]phenol.
What is the SMILES notation for 2,6-dichloro-4-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]phenol?
The canonical SMILES for 2,6-dichloro-4-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]phenol is COc1ccc(Nc2nc(Nc3cc(Cl)c(O)c(Cl)c3)ncc2F)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]phenol?
The InChIKey is RAYTVMVTRSGXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3FN4O2/c1-27-14-3-2-8(4-10(14)18)23-16-13(21)7-22-17(25-16)24-9-5-11(19)15(26)12(20)6-9/h2-7,26H,1H3,(H2,22,23,24,25).
What are the key properties of 2,6-dichloro-4-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]phenol?
2,6-dichloro-4-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]phenol has a molecular weight of 429.67 g/mol, XLogP of 5.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]phenol is sourced from PubChem (CID 15604442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).