3-[(3,3-difluoro-2-hydroxypropyl)amino]-1-(2-methylpropyl)pyrazin-2-one

C11H17F2N3O2 — CID 103888899

IUPAC3-[(3,3-difluoro-2-hydroxypropyl)amino]-1-(2-methylpropyl)pyrazin-2-one
SMILESCC(C)Cn1ccnc(NCC(O)C(F)F)c1=O
InChIInChI=1S/C11H17F2N3O2/c1-7(2)6-16-4-3-14-10(11(16)18)15-5-8(17)9(12)13/h3-4,7-9,17H,5-6H2,1-2H3,(H,14,15)
InChIKeyYMSMYDMKGOWJLQ-UHFFFAOYSA-N
MW261.27 g/mol
LogP0.94
Rot. Bonds6

About 3-[(3,3-difluoro-2-hydroxypropyl)amino]-1-(2-methylpropyl)pyrazin-2-one

3-[(3,3-difluoro-2-hydroxypropyl)amino]-1-(2-methylpropyl)pyrazin-2-one (PubChem CID 103888899) has the molecular formula C11H17F2N3O2 and a molecular weight of 261.27 g/mol. Its IUPAC name is 3-[(3,3-difluoro-2-hydroxypropyl)amino]-1-(2-methylpropyl)pyrazin-2-one.

Molecular Properties

Compound Name3-[(3,3-difluoro-2-hydroxypropyl)amino]-1-(2-methylpropyl)pyrazin-2-one
PubChem CID103888899
Molecular FormulaC11H17F2N3O2
Molecular Weight261.27 g/mol
Exact Mass261.13
IUPAC Name3-[(3,3-difluoro-2-hydroxypropyl)amino]-1-(2-methylpropyl)pyrazin-2-one
SMILESCC(C)Cn1ccnc(NCC(O)C(F)F)c1=O
InChIInChI=1S/C11H17F2N3O2/c1-7(2)6-16-4-3-14-10(11(16)18)15-5-8(17)9(12)13/h3-4,7-9,17H,5-6H2,1-2H3,(H,14,15)
InChIKeyYMSMYDMKGOWJLQ-UHFFFAOYSA-N
XLogP0.94
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-difluoro-2-hydroxypropyl)amino]-1-(2-methylpropyl)pyrazin-2-one?
The IUPAC name of 3-[(3,3-difluoro-2-hydroxypropyl)amino]-1-(2-methylpropyl)pyrazin-2-one (CID 103888899) is 3-[(3,3-difluoro-2-hydroxypropyl)amino]-1-(2-methylpropyl)pyrazin-2-one.
What is the SMILES notation for 3-[(3,3-difluoro-2-hydroxypropyl)amino]-1-(2-methylpropyl)pyrazin-2-one?
The canonical SMILES for 3-[(3,3-difluoro-2-hydroxypropyl)amino]-1-(2-methylpropyl)pyrazin-2-one is CC(C)Cn1ccnc(NCC(O)C(F)F)c1=O.
What is the InChIKey of 3-[(3,3-difluoro-2-hydroxypropyl)amino]-1-(2-methylpropyl)pyrazin-2-one?
The InChIKey is YMSMYDMKGOWJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3O2/c1-7(2)6-16-4-3-14-10(11(16)18)15-5-8(17)9(12)13/h3-4,7-9,17H,5-6H2,1-2H3,(H,14,15).
What are the key properties of 3-[(3,3-difluoro-2-hydroxypropyl)amino]-1-(2-methylpropyl)pyrazin-2-one?
3-[(3,3-difluoro-2-hydroxypropyl)amino]-1-(2-methylpropyl)pyrazin-2-one has a molecular weight of 261.27 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-difluoro-2-hydroxypropyl)amino]-1-(2-methylpropyl)pyrazin-2-one is sourced from PubChem (CID 103888899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).