methyl 3-amino-5-(azepan-1-yl)-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxylate

C18H24N6O4 — CID 142340098

IUPACmethyl 3-amino-5-(azepan-1-yl)-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2cnc(OC)nc2OC)c(N2CCCCCC2)nc1N
InChIInChI=1S/C18H24N6O4/c1-26-16-11(10-20-18(23-16)28-3)12-15(24-8-6-4-5-7-9-24)22-14(19)13(21-12)17(25)27-2/h10H,4-9H2,1-3H3,(H2,19,22)
InChIKeyNGNBAEOEJPOSAF-UHFFFAOYSA-N
MW388.43 g/mol
LogP1.70
Rot. Bonds5

About methyl 3-amino-5-(azepan-1-yl)-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxylate

methyl 3-amino-5-(azepan-1-yl)-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxylate (PubChem CID 142340098) has the molecular formula C18H24N6O4 and a molecular weight of 388.43 g/mol. Its IUPAC name is methyl 3-amino-5-(azepan-1-yl)-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(azepan-1-yl)-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxylate
PubChem CID142340098
Molecular FormulaC18H24N6O4
Molecular Weight388.43 g/mol
Exact Mass388.19
IUPAC Namemethyl 3-amino-5-(azepan-1-yl)-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2cnc(OC)nc2OC)c(N2CCCCCC2)nc1N
InChIInChI=1S/C18H24N6O4/c1-26-16-11(10-20-18(23-16)28-3)12-15(24-8-6-4-5-7-9-24)22-14(19)13(21-12)17(25)27-2/h10H,4-9H2,1-3H3,(H2,19,22)
InChIKeyNGNBAEOEJPOSAF-UHFFFAOYSA-N
XLogP1.70
TPSA125.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(azepan-1-yl)-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(azepan-1-yl)-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxylate (CID 142340098) is methyl 3-amino-5-(azepan-1-yl)-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(azepan-1-yl)-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(azepan-1-yl)-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxylate is COC(=O)c1nc(-c2cnc(OC)nc2OC)c(N2CCCCCC2)nc1N.
What is the InChIKey of methyl 3-amino-5-(azepan-1-yl)-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxylate?
The InChIKey is NGNBAEOEJPOSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O4/c1-26-16-11(10-20-18(23-16)28-3)12-15(24-8-6-4-5-7-9-24)22-14(19)13(21-12)17(25)27-2/h10H,4-9H2,1-3H3,(H2,19,22).
What are the key properties of methyl 3-amino-5-(azepan-1-yl)-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxylate?
methyl 3-amino-5-(azepan-1-yl)-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxylate has a molecular weight of 388.43 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(azepan-1-yl)-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 142340098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).