2-chloro-4-[[2-(3-chloro-4-hydroxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-6-methylphenol

C18H15Cl2FN4O2 — CID 22061053

IUPAC2-chloro-4-[[2-(3-chloro-4-hydroxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-6-methylphenol
SMILESCc1cc(Nc2ncc(F)c(Nc3cc(C)c(O)c(Cl)c3)n2)cc(Cl)c1O
InChIInChI=1S/C18H15Cl2FN4O2/c1-8-3-10(5-12(19)15(8)26)23-17-14(21)7-22-18(25-17)24-11-4-9(2)16(27)13(20)6-11/h3-7,26-27H,1-2H3,(H2,22,23,24,25)
InChIKeyIUSCIPMNZCDFAG-UHFFFAOYSA-N
MW409.25 g/mol
LogP5.44
Rot. Bonds4

About 2-chloro-4-[[2-(3-chloro-4-hydroxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-6-methylphenol

2-chloro-4-[[2-(3-chloro-4-hydroxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-6-methylphenol (PubChem CID 22061053) has the molecular formula C18H15Cl2FN4O2 and a molecular weight of 409.25 g/mol. Its IUPAC name is 2-chloro-4-[[2-(3-chloro-4-hydroxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-6-methylphenol.

Molecular Properties

Compound Name2-chloro-4-[[2-(3-chloro-4-hydroxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-6-methylphenol
PubChem CID22061053
Molecular FormulaC18H15Cl2FN4O2
Molecular Weight409.25 g/mol
Exact Mass408.06
IUPAC Name2-chloro-4-[[2-(3-chloro-4-hydroxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-6-methylphenol
SMILESCc1cc(Nc2ncc(F)c(Nc3cc(C)c(O)c(Cl)c3)n2)cc(Cl)c1O
InChIInChI=1S/C18H15Cl2FN4O2/c1-8-3-10(5-12(19)15(8)26)23-17-14(21)7-22-18(25-17)24-11-4-9(2)16(27)13(20)6-11/h3-7,26-27H,1-2H3,(H2,22,23,24,25)
InChIKeyIUSCIPMNZCDFAG-UHFFFAOYSA-N
XLogP5.44
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.25
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2-(3-chloro-4-hydroxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-6-methylphenol?
The IUPAC name of 2-chloro-4-[[2-(3-chloro-4-hydroxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-6-methylphenol (CID 22061053) is 2-chloro-4-[[2-(3-chloro-4-hydroxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-6-methylphenol.
What is the SMILES notation for 2-chloro-4-[[2-(3-chloro-4-hydroxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-6-methylphenol?
The canonical SMILES for 2-chloro-4-[[2-(3-chloro-4-hydroxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-6-methylphenol is Cc1cc(Nc2ncc(F)c(Nc3cc(C)c(O)c(Cl)c3)n2)cc(Cl)c1O.
What is the InChIKey of 2-chloro-4-[[2-(3-chloro-4-hydroxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-6-methylphenol?
The InChIKey is IUSCIPMNZCDFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2FN4O2/c1-8-3-10(5-12(19)15(8)26)23-17-14(21)7-22-18(25-17)24-11-4-9(2)16(27)13(20)6-11/h3-7,26-27H,1-2H3,(H2,22,23,24,25).
What are the key properties of 2-chloro-4-[[2-(3-chloro-4-hydroxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-6-methylphenol?
2-chloro-4-[[2-(3-chloro-4-hydroxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-6-methylphenol has a molecular weight of 409.25 g/mol, XLogP of 5.44, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[2-(3-chloro-4-hydroxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-6-methylphenol is sourced from PubChem (CID 22061053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).