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

C11H17F2N3O2 — CID 114153671

IUPAC1-tert-butyl-3-[(2,2-difluoro-3-hydroxypropyl)amino]pyrazin-2-one
SMILESCC(C)(C)n1ccnc(NCC(F)(F)CO)c1=O
InChIInChI=1S/C11H17F2N3O2/c1-10(2,3)16-5-4-14-8(9(16)18)15-6-11(12,13)7-17/h4-5,17H,6-7H2,1-3H3,(H,14,15)
InChIKeyMIDQZMXXTNSTOE-UHFFFAOYSA-N
MW261.27 g/mol
LogP1.04
Rot. Bonds4

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

1-tert-butyl-3-[(2,2-difluoro-3-hydroxypropyl)amino]pyrazin-2-one (PubChem CID 114153671) has the molecular formula C11H17F2N3O2 and a molecular weight of 261.27 g/mol. Its IUPAC name is 1-tert-butyl-3-[(2,2-difluoro-3-hydroxypropyl)amino]pyrazin-2-one.

Molecular Properties

Compound Name1-tert-butyl-3-[(2,2-difluoro-3-hydroxypropyl)amino]pyrazin-2-one
PubChem CID114153671
Molecular FormulaC11H17F2N3O2
Molecular Weight261.27 g/mol
Exact Mass261.13
IUPAC Name1-tert-butyl-3-[(2,2-difluoro-3-hydroxypropyl)amino]pyrazin-2-one
SMILESCC(C)(C)n1ccnc(NCC(F)(F)CO)c1=O
InChIInChI=1S/C11H17F2N3O2/c1-10(2,3)16-5-4-14-8(9(16)18)15-6-11(12,13)7-17/h4-5,17H,6-7H2,1-3H3,(H,14,15)
InChIKeyMIDQZMXXTNSTOE-UHFFFAOYSA-N
XLogP1.04
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-Tert-butyl-3-(3,3,3-trifluoropropylamino)pyrazin-2-one
CID 55174750
1-Tert-butyl-3-(2,2,2-trifluoroethylamino)pyrazin-2-one
CID 62938433
1-(2-Methylpropyl)-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazin-2-one
CID 103888359
3-[(3,3-Difluoro-2-hydroxypropyl)amino]-1-(2-methylpropyl)pyrazin-2-one
CID 103888899
1-Ethyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazin-2-one
CID 103907564
3-[(3,3-Difluoro-2-hydroxypropyl)amino]-1-ethylpyrazin-2-one
CID 103907690
3-[(2,2-Difluoro-3-hydroxypropyl)amino]-1-methylpyrazin-2-one
CID 104858476
3-[(2,2-difluoro-3-hydroxypropyl)amino]-1H-pyrazin-2-one
CID 104858523
3-[(2,2-Difluoro-3-hydroxypropyl)amino]-1-ethylpyrazin-2-one
CID 104858532
1-Cyclopropyl-3-[(2,2-difluoro-3-hydroxypropyl)amino]pyrazin-2-one
CID 104858533
1-Tert-butyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazin-2-one
CID 105647012
1-Propan-2-yl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyrazin-2-one
CID 105647241

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(2,2-difluoro-3-hydroxypropyl)amino]pyrazin-2-one?
The IUPAC name of 1-tert-butyl-3-[(2,2-difluoro-3-hydroxypropyl)amino]pyrazin-2-one (CID 114153671) is 1-tert-butyl-3-[(2,2-difluoro-3-hydroxypropyl)amino]pyrazin-2-one.
What is the SMILES notation for 1-tert-butyl-3-[(2,2-difluoro-3-hydroxypropyl)amino]pyrazin-2-one?
The canonical SMILES for 1-tert-butyl-3-[(2,2-difluoro-3-hydroxypropyl)amino]pyrazin-2-one is CC(C)(C)n1ccnc(NCC(F)(F)CO)c1=O.
What is the InChIKey of 1-tert-butyl-3-[(2,2-difluoro-3-hydroxypropyl)amino]pyrazin-2-one?
The InChIKey is MIDQZMXXTNSTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3O2/c1-10(2,3)16-5-4-14-8(9(16)18)15-6-11(12,13)7-17/h4-5,17H,6-7H2,1-3H3,(H,14,15).
What are the key properties of 1-tert-butyl-3-[(2,2-difluoro-3-hydroxypropyl)amino]pyrazin-2-one?
1-tert-butyl-3-[(2,2-difluoro-3-hydroxypropyl)amino]pyrazin-2-one has a molecular weight of 261.27 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(2,2-difluoro-3-hydroxypropyl)amino]pyrazin-2-one is sourced from PubChem (CID 114153671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).