methyl 6-[3-(propan-2-ylamino)propoxy]pyrazine-2-carboxylate

C12H19N3O3 — CID 66455846

IUPACmethyl 6-[3-(propan-2-ylamino)propoxy]pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(OCCCNC(C)C)n1
InChIInChI=1S/C12H19N3O3/c1-9(2)14-5-4-6-18-11-8-13-7-10(15-11)12(16)17-3/h7-9,14H,4-6H2,1-3H3
InChIKeyKFDWWVNZZQYOEC-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.03
Rot. Bonds7

About methyl 6-[3-(propan-2-ylamino)propoxy]pyrazine-2-carboxylate

methyl 6-[3-(propan-2-ylamino)propoxy]pyrazine-2-carboxylate (PubChem CID 66455846) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 6-[3-(propan-2-ylamino)propoxy]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-(propan-2-ylamino)propoxy]pyrazine-2-carboxylate
PubChem CID66455846
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Namemethyl 6-[3-(propan-2-ylamino)propoxy]pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(OCCCNC(C)C)n1
InChIInChI=1S/C12H19N3O3/c1-9(2)14-5-4-6-18-11-8-13-7-10(15-11)12(16)17-3/h7-9,14H,4-6H2,1-3H3
InChIKeyKFDWWVNZZQYOEC-UHFFFAOYSA-N
XLogP1.03
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(2-methylpropoxy)pyrazine-2-carboxylate
CID 66456879
methyl 6-[2-(2-methylpropoxy)ethoxy]pyrazine-2-carboxylate
CID 106447133
methyl 6-(4,4,4-trifluorobutoxy)pyrazine-2-carboxylate
CID 82787869
methyl 6-[(1-aminocyclopentyl)methoxy]pyrazine-2-carboxylate
CID 66457826
6-(3-methoxypropoxy)pyrazine-2-carboxylic acid
CID 66455715
methyl 6-[(4-bromophenyl)methoxy]pyrazine-2-carboxylate
CID 82827835
6-(3-methylbutoxy)pyrazine-2-carboxylic acid
CID 66456478
6-ethoxy-N-propan-2-ylpyrazine-2-carboxamide
CID 176998617
methyl 6-[(3-methylcyclohexyl)methoxy]pyrazine-2-carboxylate
CID 114197051
methyl 6-[(2-methoxy-2-oxoethyl)-propan-2-ylamino]pyrazine-2-carboxylate
CID 66458598
methyl 6-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]pyrazine-2-carboxylate
CID 66457291
methyl 6-(aminomethyl)pyrazine-2-carboxylate
CID 58009434

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(propan-2-ylamino)propoxy]pyrazine-2-carboxylate?
The IUPAC name of methyl 6-[3-(propan-2-ylamino)propoxy]pyrazine-2-carboxylate (CID 66455846) is methyl 6-[3-(propan-2-ylamino)propoxy]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-[3-(propan-2-ylamino)propoxy]pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-[3-(propan-2-ylamino)propoxy]pyrazine-2-carboxylate is COC(=O)c1cncc(OCCCNC(C)C)n1.
What is the InChIKey of methyl 6-[3-(propan-2-ylamino)propoxy]pyrazine-2-carboxylate?
The InChIKey is KFDWWVNZZQYOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-9(2)14-5-4-6-18-11-8-13-7-10(15-11)12(16)17-3/h7-9,14H,4-6H2,1-3H3.
What are the key properties of methyl 6-[3-(propan-2-ylamino)propoxy]pyrazine-2-carboxylate?
methyl 6-[3-(propan-2-ylamino)propoxy]pyrazine-2-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(propan-2-ylamino)propoxy]pyrazine-2-carboxylate is sourced from PubChem (CID 66455846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).