methyl 3-amino-5-(azepan-1-yl)-6-phenylpyrazine-2-carboxylate

C18H22N4O2 — CID 58870289

IUPACmethyl 3-amino-5-(azepan-1-yl)-6-phenylpyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccccc2)c(N2CCCCCC2)nc1N
InChIInChI=1S/C18H22N4O2/c1-24-18(23)15-16(19)21-17(22-11-7-2-3-8-12-22)14(20-15)13-9-5-4-6-10-13/h4-6,9-10H,2-3,7-8,11-12H2,1H3,(H2,19,21)
InChIKeyDQVREHXACXVHHG-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.89
Rot. Bonds3

About methyl 3-amino-5-(azepan-1-yl)-6-phenylpyrazine-2-carboxylate

methyl 3-amino-5-(azepan-1-yl)-6-phenylpyrazine-2-carboxylate (PubChem CID 58870289) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl 3-amino-5-(azepan-1-yl)-6-phenylpyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(azepan-1-yl)-6-phenylpyrazine-2-carboxylate
PubChem CID58870289
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Namemethyl 3-amino-5-(azepan-1-yl)-6-phenylpyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccccc2)c(N2CCCCCC2)nc1N
InChIInChI=1S/C18H22N4O2/c1-24-18(23)15-16(19)21-17(22-11-7-2-3-8-12-22)14(20-15)13-9-5-4-6-10-13/h4-6,9-10H,2-3,7-8,11-12H2,1H3,(H2,19,21)
InChIKeyDQVREHXACXVHHG-UHFFFAOYSA-N
XLogP2.89
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(azepan-1-yl)-6-phenylpyrazine-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(azepan-1-yl)-6-phenylpyrazine-2-carboxylate (CID 58870289) is methyl 3-amino-5-(azepan-1-yl)-6-phenylpyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(azepan-1-yl)-6-phenylpyrazine-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(azepan-1-yl)-6-phenylpyrazine-2-carboxylate is COC(=O)c1nc(-c2ccccc2)c(N2CCCCCC2)nc1N.
What is the InChIKey of methyl 3-amino-5-(azepan-1-yl)-6-phenylpyrazine-2-carboxylate?
The InChIKey is DQVREHXACXVHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-24-18(23)15-16(19)21-17(22-11-7-2-3-8-12-22)14(20-15)13-9-5-4-6-10-13/h4-6,9-10H,2-3,7-8,11-12H2,1H3,(H2,19,21).
What are the key properties of methyl 3-amino-5-(azepan-1-yl)-6-phenylpyrazine-2-carboxylate?
methyl 3-amino-5-(azepan-1-yl)-6-phenylpyrazine-2-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(azepan-1-yl)-6-phenylpyrazine-2-carboxylate is sourced from PubChem (CID 58870289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).