6-(pyrimidin-4-ylmethyl)-4-(3,3,3-trifluoropropyl)-1,4-oxazepane

C13H18F3N3O — CID 110115259

IUPAC6-(pyrimidin-4-ylmethyl)-4-(3,3,3-trifluoropropyl)-1,4-oxazepane
SMILESFC(F)(F)CCN1CCOCC(Cc2ccncn2)C1
InChIInChI=1S/C13H18F3N3O/c14-13(15,16)2-4-19-5-6-20-9-11(8-19)7-12-1-3-17-10-18-12/h1,3,10-11H,2,4-9H2
InChIKeyRPMLCZHINJPPGJ-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.92
Rot. Bonds4

About 6-(pyrimidin-4-ylmethyl)-4-(3,3,3-trifluoropropyl)-1,4-oxazepane

6-(pyrimidin-4-ylmethyl)-4-(3,3,3-trifluoropropyl)-1,4-oxazepane (PubChem CID 110115259) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 6-(pyrimidin-4-ylmethyl)-4-(3,3,3-trifluoropropyl)-1,4-oxazepane.

Molecular Properties

Compound Name6-(pyrimidin-4-ylmethyl)-4-(3,3,3-trifluoropropyl)-1,4-oxazepane
PubChem CID110115259
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name6-(pyrimidin-4-ylmethyl)-4-(3,3,3-trifluoropropyl)-1,4-oxazepane
SMILESFC(F)(F)CCN1CCOCC(Cc2ccncn2)C1
InChIInChI=1S/C13H18F3N3O/c14-13(15,16)2-4-19-5-6-20-9-11(8-19)7-12-1-3-17-10-18-12/h1,3,10-11H,2,4-9H2
InChIKeyRPMLCZHINJPPGJ-UHFFFAOYSA-N
XLogP1.92
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(pyrimidin-4-ylmethyl)-4-(3,3,3-trifluoropropyl)-1,4-oxazepane?
The IUPAC name of 6-(pyrimidin-4-ylmethyl)-4-(3,3,3-trifluoropropyl)-1,4-oxazepane (CID 110115259) is 6-(pyrimidin-4-ylmethyl)-4-(3,3,3-trifluoropropyl)-1,4-oxazepane.
What is the SMILES notation for 6-(pyrimidin-4-ylmethyl)-4-(3,3,3-trifluoropropyl)-1,4-oxazepane?
The canonical SMILES for 6-(pyrimidin-4-ylmethyl)-4-(3,3,3-trifluoropropyl)-1,4-oxazepane is FC(F)(F)CCN1CCOCC(Cc2ccncn2)C1.
What is the InChIKey of 6-(pyrimidin-4-ylmethyl)-4-(3,3,3-trifluoropropyl)-1,4-oxazepane?
The InChIKey is RPMLCZHINJPPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c14-13(15,16)2-4-19-5-6-20-9-11(8-19)7-12-1-3-17-10-18-12/h1,3,10-11H,2,4-9H2.
What are the key properties of 6-(pyrimidin-4-ylmethyl)-4-(3,3,3-trifluoropropyl)-1,4-oxazepane?
6-(pyrimidin-4-ylmethyl)-4-(3,3,3-trifluoropropyl)-1,4-oxazepane has a molecular weight of 289.30 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyrimidin-4-ylmethyl)-4-(3,3,3-trifluoropropyl)-1,4-oxazepane is sourced from PubChem (CID 110115259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).