methyl 5-[(2,2-difluoro-3-hydroxypropyl)amino]pyrazine-2-carboxylate

C9H11F2N3O3 — CID 106177450

IUPACmethyl 5-[(2,2-difluoro-3-hydroxypropyl)amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(NCC(F)(F)CO)cn1
InChIInChI=1S/C9H11F2N3O3/c1-17-8(16)6-2-13-7(3-12-6)14-4-9(10,11)5-15/h2-3,15H,4-5H2,1H3,(H,13,14)
InChIKeyVUMYXQUKXDSCOU-UHFFFAOYSA-N
MW247.20 g/mol
LogP0.30
Rot. Bonds5

About methyl 5-[(2,2-difluoro-3-hydroxypropyl)amino]pyrazine-2-carboxylate

methyl 5-[(2,2-difluoro-3-hydroxypropyl)amino]pyrazine-2-carboxylate (PubChem CID 106177450) has the molecular formula C9H11F2N3O3 and a molecular weight of 247.20 g/mol. Its IUPAC name is methyl 5-[(2,2-difluoro-3-hydroxypropyl)amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2,2-difluoro-3-hydroxypropyl)amino]pyrazine-2-carboxylate
PubChem CID106177450
Molecular FormulaC9H11F2N3O3
Molecular Weight247.20 g/mol
Exact Mass247.08
IUPAC Namemethyl 5-[(2,2-difluoro-3-hydroxypropyl)amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(NCC(F)(F)CO)cn1
InChIInChI=1S/C9H11F2N3O3/c1-17-8(16)6-2-13-7(3-12-6)14-4-9(10,11)5-15/h2-3,15H,4-5H2,1H3,(H,13,14)
InChIKeyVUMYXQUKXDSCOU-UHFFFAOYSA-N
XLogP0.30
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 3-aminopyrazinecarboxylate
CID 72669
Methyl 5-aminopyrazine-2-carboxylate
CID 14536427
Methyl 6-aminopyrazine-2-carboxylate
CID 44558107
Methyl 3-amino-6-methylpyrazine-2-carboxylate
CID 58840780
Sodium 3-(propylamino)pyrazine-2-carboxylate
CID 168277678
Methyl 6-[(2,3-dihydroxypropyl)amino]-3-nitropyrazine-2-carboxylate
CID 15914243
6-(Methylamino)pyrazine-2-carboxylic acid
CID 818291
3-(Methylamino)pyrazine-2-carboxylic acid
CID 20699543
Sodium 5-(propylamino)pyrazine-2-carboxylate
CID 168269528
Sodium 6-(2-methylpropylamino)pyrazine-2-carboxylate
CID 168271480
5-(Propanoylamino)pyrazine-2-carboxylic acid
CID 168271739
Sodium 3-(ethylamino)pyrazine-2-carboxylate
CID 168273884

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,2-difluoro-3-hydroxypropyl)amino]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[(2,2-difluoro-3-hydroxypropyl)amino]pyrazine-2-carboxylate (CID 106177450) is methyl 5-[(2,2-difluoro-3-hydroxypropyl)amino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[(2,2-difluoro-3-hydroxypropyl)amino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[(2,2-difluoro-3-hydroxypropyl)amino]pyrazine-2-carboxylate is COC(=O)c1cnc(NCC(F)(F)CO)cn1.
What is the InChIKey of methyl 5-[(2,2-difluoro-3-hydroxypropyl)amino]pyrazine-2-carboxylate?
The InChIKey is VUMYXQUKXDSCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3O3/c1-17-8(16)6-2-13-7(3-12-6)14-4-9(10,11)5-15/h2-3,15H,4-5H2,1H3,(H,13,14).
What are the key properties of methyl 5-[(2,2-difluoro-3-hydroxypropyl)amino]pyrazine-2-carboxylate?
methyl 5-[(2,2-difluoro-3-hydroxypropyl)amino]pyrazine-2-carboxylate has a molecular weight of 247.20 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,2-difluoro-3-hydroxypropyl)amino]pyrazine-2-carboxylate is sourced from PubChem (CID 106177450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).