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

C17H19ClF3N5O2 — CID 146214778

IUPAC4-[3-[5-amino-2-chloro-4-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCc1cc(N2CCCOCC2c2cc(N)c(OC(F)(F)F)cc2Cl)nc(N)n1
InChIInChI=1S/C17H19ClF3N5O2/c1-9-5-15(25-16(23)24-9)26-3-2-4-27-8-13(26)10-6-12(22)14(7-11(10)18)28-17(19,20)21/h5-7,13H,2-4,8,22H2,1H3,(H2,23,24,25)
InChIKeyLCSSRNKQUSAUBA-UHFFFAOYSA-N
MW417.82 g/mol
LogP3.47
Rot. Bonds3

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

4-[3-[5-amino-2-chloro-4-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (PubChem CID 146214778) has the molecular formula C17H19ClF3N5O2 and a molecular weight of 417.82 g/mol. Its IUPAC name is 4-[3-[5-amino-2-chloro-4-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[5-amino-2-chloro-4-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
PubChem CID146214778
Molecular FormulaC17H19ClF3N5O2
Molecular Weight417.82 g/mol
Exact Mass417.12
IUPAC Name4-[3-[5-amino-2-chloro-4-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCc1cc(N2CCCOCC2c2cc(N)c(OC(F)(F)F)cc2Cl)nc(N)n1
InChIInChI=1S/C17H19ClF3N5O2/c1-9-5-15(25-16(23)24-9)26-3-2-4-27-8-13(26)10-6-12(22)14(7-11(10)18)28-17(19,20)21/h5-7,13H,2-4,8,22H2,1H3,(H2,23,24,25)
InChIKeyLCSSRNKQUSAUBA-UHFFFAOYSA-N
XLogP3.47
TPSA99.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-amino-2-chloro-4-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[3-[5-amino-2-chloro-4-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (CID 146214778) is 4-[3-[5-amino-2-chloro-4-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[3-[5-amino-2-chloro-4-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[3-[5-amino-2-chloro-4-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is Cc1cc(N2CCCOCC2c2cc(N)c(OC(F)(F)F)cc2Cl)nc(N)n1.
What is the InChIKey of 4-[3-[5-amino-2-chloro-4-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The InChIKey is LCSSRNKQUSAUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N5O2/c1-9-5-15(25-16(23)24-9)26-3-2-4-27-8-13(26)10-6-12(22)14(7-11(10)18)28-17(19,20)21/h5-7,13H,2-4,8,22H2,1H3,(H2,23,24,25).
What are the key properties of 4-[3-[5-amino-2-chloro-4-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
4-[3-[5-amino-2-chloro-4-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine has a molecular weight of 417.82 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-amino-2-chloro-4-(trifluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 146214778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).