4-chloro-2-[4-(2-chloro-6-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methylphenol

C21H19Cl2FN2O2 — CID 137306942

IUPAC4-chloro-2-[4-(2-chloro-6-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methylphenol
SMILESCc1cc(O)c(-c2cc(-c3c(F)cccc3Cl)cc(NCCCO)n2)cc1Cl
InChIInChI=1S/C21H19Cl2FN2O2/c1-12-8-19(28)14(11-16(12)23)18-9-13(10-20(26-18)25-6-3-7-27)21-15(22)4-2-5-17(21)24/h2,4-5,8-11,27-28H,3,6-7H2,1H3,(H,25,26)
InChIKeyZRWZFUUYYCDTAW-UHFFFAOYSA-N
MW421.30 g/mol
LogP5.67
Rot. Bonds6

About 4-chloro-2-[4-(2-chloro-6-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methylphenol

4-chloro-2-[4-(2-chloro-6-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methylphenol (PubChem CID 137306942) has the molecular formula C21H19Cl2FN2O2 and a molecular weight of 421.30 g/mol. Its IUPAC name is 4-chloro-2-[4-(2-chloro-6-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methylphenol.

Molecular Properties

Compound Name4-chloro-2-[4-(2-chloro-6-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methylphenol
PubChem CID137306942
Molecular FormulaC21H19Cl2FN2O2
Molecular Weight421.30 g/mol
Exact Mass420.08
IUPAC Name4-chloro-2-[4-(2-chloro-6-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methylphenol
SMILESCc1cc(O)c(-c2cc(-c3c(F)cccc3Cl)cc(NCCCO)n2)cc1Cl
InChIInChI=1S/C21H19Cl2FN2O2/c1-12-8-19(28)14(11-16(12)23)18-9-13(10-20(26-18)25-6-3-7-27)21-15(22)4-2-5-17(21)24/h2,4-5,8-11,27-28H,3,6-7H2,1H3,(H,25,26)
InChIKeyZRWZFUUYYCDTAW-UHFFFAOYSA-N
XLogP5.67
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.30
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,6-dichlorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-4-fluorophenol
CID 137290814
2-[4-(2-chloro-6-fluorophenyl)-6-(3-morpholin-4-ylpropylamino)-2-pyridinyl]phenol
CID 137306796
2-[4-(4-chloro-3-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol
CID 137290858
2-[4-(2-chloro-6-fluorophenyl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]-5-methoxyphenol
CID 137307091
N-[2-[[4-(2,6-dichlorophenyl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]amino]ethyl]acetamide
CID 137290835
1-[3-[[4-(2,6-dichlorophenyl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]amino]propyl]pyrrolidin-2-one
CID 137290843
N-[4-[2-(5-fluoro-2-hydroxyphenyl)-6-(3-hydroxypropylamino)-4-pyridinyl]phenyl]acetamide
CID 137290687
2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-4-chlorophenol
CID 137307258
2-[4-(2-chloro-6-fluorophenyl)-6-pyrrolidin-1-yl-2-pyridinyl]-4-methylphenol
CID 137306802
2-[4-(4-chloro-3-fluorophenyl)-6-(3-methoxypropylamino)-2-pyridinyl]-5-methoxyphenol
CID 137290856
1-[3-[[4-(4-chloro-3-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]amino]propyl]pyrrolidin-2-one
CID 137290617
2-[4-(2,3-difluorophenyl)-6-(ethylamino)-2-pyridinyl]phenol
CID 137306707

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-(2-chloro-6-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methylphenol?
The IUPAC name of 4-chloro-2-[4-(2-chloro-6-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methylphenol (CID 137306942) is 4-chloro-2-[4-(2-chloro-6-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methylphenol.
What is the SMILES notation for 4-chloro-2-[4-(2-chloro-6-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methylphenol?
The canonical SMILES for 4-chloro-2-[4-(2-chloro-6-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methylphenol is Cc1cc(O)c(-c2cc(-c3c(F)cccc3Cl)cc(NCCCO)n2)cc1Cl.
What is the InChIKey of 4-chloro-2-[4-(2-chloro-6-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methylphenol?
The InChIKey is ZRWZFUUYYCDTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN2O2/c1-12-8-19(28)14(11-16(12)23)18-9-13(10-20(26-18)25-6-3-7-27)21-15(22)4-2-5-17(21)24/h2,4-5,8-11,27-28H,3,6-7H2,1H3,(H,25,26).
What are the key properties of 4-chloro-2-[4-(2-chloro-6-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methylphenol?
4-chloro-2-[4-(2-chloro-6-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methylphenol has a molecular weight of 421.30 g/mol, XLogP of 5.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(2-chloro-6-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methylphenol is sourced from PubChem (CID 137306942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).