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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Related Compounds

methyl 3-amino-5-(azepan-1-yl)-6-phenylpyrazine-2-carboxylate
CID 58870289
methyl 3-amino-5-(azepan-1-yl)-6-(1-methylpyrazol-4-yl)pyrazine-2-carboxylate
CID 142340133
methyl 6-(2,4-dimethoxypyrimidin-5-yl)-4-pyrrolidin-1-ylpyridazine-3-carboxylate
CID 163274123
methyl 3-amino-5-(azepan-1-yl)-6-(furan-2-yl)pyrazine-2-carboxylate
CID 142340106
methyl 4-amino-2-piperidin-1-ylpyrimidine-5-carboxylate;hydrochloride
CID 3078702
methyl 3-chloro-4-(2,4-dimethoxypyrimidin-5-yl)benzoate
CID 67256583
methyl 3-amino-6-chloro-5-piperazin-1-ylpyrazine-2-carboxylate;hydrochloride
CID 90674683
dimethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404197
6-(2,4-dimethoxypyrimidin-5-yl)-4-pyrrolidin-1-ylpyridazine-3-carbonitrile
CID 163274093
methyl 6-amino-5-chloro-2-(2-methoxypyrimidin-5-yl)pyrimidine-4-carboxylate
CID 67221322
methyl 5-amino-2-(azocan-1-yl)pyridine-4-carboxylate
CID 114090049
5-amino-2-methoxypyrimidine-4-carboxylic acid
CID 105434001

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).