2-chloro-4-(2-chloro-6-methylphenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol

C22H20Cl2FN5O2 — CID 91402307

IUPAC2-chloro-4-(2-chloro-6-methylphenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol
SMILESCc1cccc(Cl)c1-c1cc(Cl)c(O)c(C/N=N/c2ncc(F)c(N3CCOCC3)n2)c1
InChIInChI=1S/C22H20Cl2FN5O2/c1-13-3-2-4-16(23)19(13)14-9-15(20(31)17(24)10-14)11-27-29-22-26-12-18(25)21(28-22)30-5-7-32-8-6-30/h2-4,9-10,12,31H,5-8,11H2,1H3/b29-27+
InChIKeyYRVXRPPMRLLPLQ-ORIPQNMZSA-N
MW476.34 g/mol
LogP5.72
Rot. Bonds5

About 2-chloro-4-(2-chloro-6-methylphenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol

2-chloro-4-(2-chloro-6-methylphenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol (PubChem CID 91402307) has the molecular formula C22H20Cl2FN5O2 and a molecular weight of 476.34 g/mol. Its IUPAC name is 2-chloro-4-(2-chloro-6-methylphenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol.

Molecular Properties

Compound Name2-chloro-4-(2-chloro-6-methylphenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol
PubChem CID91402307
Molecular FormulaC22H20Cl2FN5O2
Molecular Weight476.34 g/mol
Exact Mass475.10
IUPAC Name2-chloro-4-(2-chloro-6-methylphenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol
SMILESCc1cccc(Cl)c1-c1cc(Cl)c(O)c(C/N=N/c2ncc(F)c(N3CCOCC3)n2)c1
InChIInChI=1S/C22H20Cl2FN5O2/c1-13-3-2-4-16(23)19(13)14-9-15(20(31)17(24)10-14)11-27-29-22-26-12-18(25)21(28-22)30-5-7-32-8-6-30/h2-4,9-10,12,31H,5-8,11H2,1H3/b29-27+
InChIKeyYRVXRPPMRLLPLQ-ORIPQNMZSA-N
XLogP5.72
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.34
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-chloro-6-methylphenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol?
The IUPAC name of 2-chloro-4-(2-chloro-6-methylphenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol (CID 91402307) is 2-chloro-4-(2-chloro-6-methylphenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol.
What is the SMILES notation for 2-chloro-4-(2-chloro-6-methylphenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol?
The canonical SMILES for 2-chloro-4-(2-chloro-6-methylphenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol is Cc1cccc(Cl)c1-c1cc(Cl)c(O)c(C/N=N/c2ncc(F)c(N3CCOCC3)n2)c1.
What is the InChIKey of 2-chloro-4-(2-chloro-6-methylphenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol?
The InChIKey is YRVXRPPMRLLPLQ-ORIPQNMZSA-N. The full InChI is InChI=1S/C22H20Cl2FN5O2/c1-13-3-2-4-16(23)19(13)14-9-15(20(31)17(24)10-14)11-27-29-22-26-12-18(25)21(28-22)30-5-7-32-8-6-30/h2-4,9-10,12,31H,5-8,11H2,1H3/b29-27+.
What are the key properties of 2-chloro-4-(2-chloro-6-methylphenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol?
2-chloro-4-(2-chloro-6-methylphenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol has a molecular weight of 476.34 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-chloro-6-methylphenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol is sourced from PubChem (CID 91402307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).