5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(trifluoromethoxy)phenol

C17H18ClF3N4O3 — CID 146215187

IUPAC5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(trifluoromethoxy)phenol
SMILESCc1cc(N2CCCOC[C@@H]2c2cc(O)c(OC(F)(F)F)cc2Cl)nc(N)n1
InChIInChI=1S/C17H18ClF3N4O3/c1-9-5-15(24-16(22)23-9)25-3-2-4-27-8-12(25)10-6-13(26)14(7-11(10)18)28-17(19,20)21/h5-7,12,26H,2-4,8H2,1H3,(H2,22,23,24)/t12-/m1/s1
InChIKeyLXUAEJZDODIXHN-GFCCVEGCSA-N
MW418.80 g/mol
LogP3.59
Rot. Bonds3

About 5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(trifluoromethoxy)phenol

5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(trifluoromethoxy)phenol (PubChem CID 146215187) has the molecular formula C17H18ClF3N4O3 and a molecular weight of 418.80 g/mol. Its IUPAC name is 5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(trifluoromethoxy)phenol
PubChem CID146215187
Molecular FormulaC17H18ClF3N4O3
Molecular Weight418.80 g/mol
Exact Mass418.10
IUPAC Name5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(trifluoromethoxy)phenol
SMILESCc1cc(N2CCCOC[C@@H]2c2cc(O)c(OC(F)(F)F)cc2Cl)nc(N)n1
InChIInChI=1S/C17H18ClF3N4O3/c1-9-5-15(24-16(22)23-9)25-3-2-4-27-8-12(25)10-6-13(26)14(7-11(10)18)28-17(19,20)21/h5-7,12,26H,2-4,8H2,1H3,(H2,22,23,24)/t12-/m1/s1
InChIKeyLXUAEJZDODIXHN-GFCCVEGCSA-N
XLogP3.59
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.80
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(trifluoromethoxy)phenol?
The IUPAC name of 5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(trifluoromethoxy)phenol (CID 146215187) is 5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(trifluoromethoxy)phenol.
What is the SMILES notation for 5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(trifluoromethoxy)phenol?
The canonical SMILES for 5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(trifluoromethoxy)phenol is Cc1cc(N2CCCOC[C@@H]2c2cc(O)c(OC(F)(F)F)cc2Cl)nc(N)n1.
What is the InChIKey of 5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(trifluoromethoxy)phenol?
The InChIKey is LXUAEJZDODIXHN-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18ClF3N4O3/c1-9-5-15(24-16(22)23-9)25-3-2-4-27-8-12(25)10-6-13(26)14(7-11(10)18)28-17(19,20)21/h5-7,12,26H,2-4,8H2,1H3,(H2,22,23,24)/t12-/m1/s1.
What are the key properties of 5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(trifluoromethoxy)phenol?
5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(trifluoromethoxy)phenol has a molecular weight of 418.80 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(trifluoromethoxy)phenol is sourced from PubChem (CID 146215187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).