3-[5-[2-(2,5-difluorophenyl)ethynyl]pyrimidin-2-yl]-5,6,6-trimethyl-1,3-oxazinan-2-one

C19H17F2N3O2 — CID 58464155

IUPAC3-[5-[2-(2,5-difluorophenyl)ethynyl]pyrimidin-2-yl]-5,6,6-trimethyl-1,3-oxazinan-2-one
SMILESCC1CN(c2ncc(C#Cc3cc(F)ccc3F)cn2)C(=O)OC1(C)C
InChIInChI=1S/C19H17F2N3O2/c1-12-11-24(18(25)26-19(12,2)3)17-22-9-13(10-23-17)4-5-14-8-15(20)6-7-16(14)21/h6-10,12H,11H2,1-3H3
InChIKeySKRJSCVZKOXECU-UHFFFAOYSA-N
MW357.36 g/mol
LogP3.53
Rot. Bonds1

About 3-[5-[2-(2,5-difluorophenyl)ethynyl]pyrimidin-2-yl]-5,6,6-trimethyl-1,3-oxazinan-2-one

3-[5-[2-(2,5-difluorophenyl)ethynyl]pyrimidin-2-yl]-5,6,6-trimethyl-1,3-oxazinan-2-one (PubChem CID 58464155) has the molecular formula C19H17F2N3O2 and a molecular weight of 357.36 g/mol. Its IUPAC name is 3-[5-[2-(2,5-difluorophenyl)ethynyl]pyrimidin-2-yl]-5,6,6-trimethyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[5-[2-(2,5-difluorophenyl)ethynyl]pyrimidin-2-yl]-5,6,6-trimethyl-1,3-oxazinan-2-one
PubChem CID58464155
Molecular FormulaC19H17F2N3O2
Molecular Weight357.36 g/mol
Exact Mass357.13
IUPAC Name3-[5-[2-(2,5-difluorophenyl)ethynyl]pyrimidin-2-yl]-5,6,6-trimethyl-1,3-oxazinan-2-one
SMILESCC1CN(c2ncc(C#Cc3cc(F)ccc3F)cn2)C(=O)OC1(C)C
InChIInChI=1S/C19H17F2N3O2/c1-12-11-24(18(25)26-19(12,2)3)17-22-9-13(10-23-17)4-5-14-8-15(20)6-7-16(14)21/h6-10,12H,11H2,1-3H3
InChIKeySKRJSCVZKOXECU-UHFFFAOYSA-N
XLogP3.53
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(2,5-difluorophenyl)ethynyl]pyrimidin-2-yl]-5,6,6-trimethyl-1,3-oxazinan-2-one?
The IUPAC name of 3-[5-[2-(2,5-difluorophenyl)ethynyl]pyrimidin-2-yl]-5,6,6-trimethyl-1,3-oxazinan-2-one (CID 58464155) is 3-[5-[2-(2,5-difluorophenyl)ethynyl]pyrimidin-2-yl]-5,6,6-trimethyl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[5-[2-(2,5-difluorophenyl)ethynyl]pyrimidin-2-yl]-5,6,6-trimethyl-1,3-oxazinan-2-one?
The canonical SMILES for 3-[5-[2-(2,5-difluorophenyl)ethynyl]pyrimidin-2-yl]-5,6,6-trimethyl-1,3-oxazinan-2-one is CC1CN(c2ncc(C#Cc3cc(F)ccc3F)cn2)C(=O)OC1(C)C.
What is the InChIKey of 3-[5-[2-(2,5-difluorophenyl)ethynyl]pyrimidin-2-yl]-5,6,6-trimethyl-1,3-oxazinan-2-one?
The InChIKey is SKRJSCVZKOXECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O2/c1-12-11-24(18(25)26-19(12,2)3)17-22-9-13(10-23-17)4-5-14-8-15(20)6-7-16(14)21/h6-10,12H,11H2,1-3H3.
What are the key properties of 3-[5-[2-(2,5-difluorophenyl)ethynyl]pyrimidin-2-yl]-5,6,6-trimethyl-1,3-oxazinan-2-one?
3-[5-[2-(2,5-difluorophenyl)ethynyl]pyrimidin-2-yl]-5,6,6-trimethyl-1,3-oxazinan-2-one has a molecular weight of 357.36 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(2,5-difluorophenyl)ethynyl]pyrimidin-2-yl]-5,6,6-trimethyl-1,3-oxazinan-2-one is sourced from PubChem (CID 58464155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).