methyl 3-(2,3-dihydroxypropylamino)pyrazine-2-carboxylate

C9H13N3O4 — CID 15914241

IUPACmethyl 3-(2,3-dihydroxypropylamino)pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1NCC(O)CO
InChIInChI=1S/C9H13N3O4/c1-16-9(15)7-8(11-3-2-10-7)12-4-6(14)5-13/h2-3,6,13-14H,4-5H2,1H3,(H,11,12)
InChIKeyKDSJSEAHWNLKPD-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.97
Rot. Bonds5

About methyl 3-(2,3-dihydroxypropylamino)pyrazine-2-carboxylate

methyl 3-(2,3-dihydroxypropylamino)pyrazine-2-carboxylate (PubChem CID 15914241) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is methyl 3-(2,3-dihydroxypropylamino)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,3-dihydroxypropylamino)pyrazine-2-carboxylate
PubChem CID15914241
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Namemethyl 3-(2,3-dihydroxypropylamino)pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1NCC(O)CO
InChIInChI=1S/C9H13N3O4/c1-16-9(15)7-8(11-3-2-10-7)12-4-6(14)5-13/h2-3,6,13-14H,4-5H2,1H3,(H,11,12)
InChIKeyKDSJSEAHWNLKPD-UHFFFAOYSA-N
XLogP-0.97
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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 3-(ethylamino)pyrazine-2-carboxylate
CID 168273884
Sodium 3-(propan-2-ylamino)pyrazine-2-carboxylate
CID 168274911
Sodium 3-(butylamino)pyrazine-2-carboxylate
CID 168276952

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dihydroxypropylamino)pyrazine-2-carboxylate?
The IUPAC name of methyl 3-(2,3-dihydroxypropylamino)pyrazine-2-carboxylate (CID 15914241) is methyl 3-(2,3-dihydroxypropylamino)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-(2,3-dihydroxypropylamino)pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-(2,3-dihydroxypropylamino)pyrazine-2-carboxylate is COC(=O)c1nccnc1NCC(O)CO.
What is the InChIKey of methyl 3-(2,3-dihydroxypropylamino)pyrazine-2-carboxylate?
The InChIKey is KDSJSEAHWNLKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-16-9(15)7-8(11-3-2-10-7)12-4-6(14)5-13/h2-3,6,13-14H,4-5H2,1H3,(H,11,12).
What are the key properties of methyl 3-(2,3-dihydroxypropylamino)pyrazine-2-carboxylate?
methyl 3-(2,3-dihydroxypropylamino)pyrazine-2-carboxylate has a molecular weight of 227.22 g/mol, XLogP of -0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dihydroxypropylamino)pyrazine-2-carboxylate is sourced from PubChem (CID 15914241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).