2-chloro-6-[(E)-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]prop-1-enyl]phenol

C17H18ClFN4O2 — CID 89232284

IUPAC2-chloro-6-[(E)-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]prop-1-enyl]phenol
SMILESC/C(=C\c1cccc(Cl)c1O)Nc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C17H18ClFN4O2/c1-11(9-12-3-2-4-13(18)15(12)24)21-17-20-10-14(19)16(22-17)23-5-7-25-8-6-23/h2-4,9-10,24H,5-8H2,1H3,(H,20,21,22)/b11-9+
InChIKeyCJUUYWYNHNJXLW-PKNBQFBNSA-N
MW364.81 g/mol
LogP3.28
Rot. Bonds4

About 2-chloro-6-[(E)-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]prop-1-enyl]phenol

2-chloro-6-[(E)-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]prop-1-enyl]phenol (PubChem CID 89232284) has the molecular formula C17H18ClFN4O2 and a molecular weight of 364.81 g/mol. Its IUPAC name is 2-chloro-6-[(E)-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]prop-1-enyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[(E)-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]prop-1-enyl]phenol
PubChem CID89232284
Molecular FormulaC17H18ClFN4O2
Molecular Weight364.81 g/mol
Exact Mass364.11
IUPAC Name2-chloro-6-[(E)-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]prop-1-enyl]phenol
SMILESC/C(=C\c1cccc(Cl)c1O)Nc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C17H18ClFN4O2/c1-11(9-12-3-2-4-13(18)15(12)24)21-17-20-10-14(19)16(22-17)23-5-7-25-8-6-23/h2-4,9-10,24H,5-8H2,1H3,(H,20,21,22)/b11-9+
InChIKeyCJUUYWYNHNJXLW-PKNBQFBNSA-N
XLogP3.28
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(E)-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]prop-1-enyl]phenol?
The IUPAC name of 2-chloro-6-[(E)-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]prop-1-enyl]phenol (CID 89232284) is 2-chloro-6-[(E)-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]prop-1-enyl]phenol.
What is the SMILES notation for 2-chloro-6-[(E)-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]prop-1-enyl]phenol?
The canonical SMILES for 2-chloro-6-[(E)-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]prop-1-enyl]phenol is C/C(=C\c1cccc(Cl)c1O)Nc1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of 2-chloro-6-[(E)-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]prop-1-enyl]phenol?
The InChIKey is CJUUYWYNHNJXLW-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H18ClFN4O2/c1-11(9-12-3-2-4-13(18)15(12)24)21-17-20-10-14(19)16(22-17)23-5-7-25-8-6-23/h2-4,9-10,24H,5-8H2,1H3,(H,20,21,22)/b11-9+.
What are the key properties of 2-chloro-6-[(E)-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]prop-1-enyl]phenol?
2-chloro-6-[(E)-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]prop-1-enyl]phenol has a molecular weight of 364.81 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(E)-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]prop-1-enyl]phenol is sourced from PubChem (CID 89232284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).