methyl 3-amino-5-[(1-benzylpiperidin-4-yl)amino]-6-chloropyrazine-2-carboxylate

C18H22ClN5O2 — CID 10571539

IUPACmethyl 3-amino-5-[(1-benzylpiperidin-4-yl)amino]-6-chloropyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(NC2CCN(Cc3ccccc3)CC2)nc1N
InChIInChI=1S/C18H22ClN5O2/c1-26-18(25)14-16(20)23-17(15(19)22-14)21-13-7-9-24(10-8-13)11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H3,20,21,23)
InChIKeyYJZYGFWMJTVYSS-UHFFFAOYSA-N
MW375.86 g/mol
LogP2.58
Rot. Bonds5

About methyl 3-amino-5-[(1-benzylpiperidin-4-yl)amino]-6-chloropyrazine-2-carboxylate

methyl 3-amino-5-[(1-benzylpiperidin-4-yl)amino]-6-chloropyrazine-2-carboxylate (PubChem CID 10571539) has the molecular formula C18H22ClN5O2 and a molecular weight of 375.86 g/mol. Its IUPAC name is methyl 3-amino-5-[(1-benzylpiperidin-4-yl)amino]-6-chloropyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-[(1-benzylpiperidin-4-yl)amino]-6-chloropyrazine-2-carboxylate
PubChem CID10571539
Molecular FormulaC18H22ClN5O2
Molecular Weight375.86 g/mol
Exact Mass375.15
IUPAC Namemethyl 3-amino-5-[(1-benzylpiperidin-4-yl)amino]-6-chloropyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(NC2CCN(Cc3ccccc3)CC2)nc1N
InChIInChI=1S/C18H22ClN5O2/c1-26-18(25)14-16(20)23-17(15(19)22-14)21-13-7-9-24(10-8-13)11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H3,20,21,23)
InChIKeyYJZYGFWMJTVYSS-UHFFFAOYSA-N
XLogP2.58
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[(1-benzylpiperidin-4-yl)amino]-6-chloropyrazine-2-carboxylate?
The IUPAC name of methyl 3-amino-5-[(1-benzylpiperidin-4-yl)amino]-6-chloropyrazine-2-carboxylate (CID 10571539) is methyl 3-amino-5-[(1-benzylpiperidin-4-yl)amino]-6-chloropyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-[(1-benzylpiperidin-4-yl)amino]-6-chloropyrazine-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-[(1-benzylpiperidin-4-yl)amino]-6-chloropyrazine-2-carboxylate is COC(=O)c1nc(Cl)c(NC2CCN(Cc3ccccc3)CC2)nc1N.
What is the InChIKey of methyl 3-amino-5-[(1-benzylpiperidin-4-yl)amino]-6-chloropyrazine-2-carboxylate?
The InChIKey is YJZYGFWMJTVYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O2/c1-26-18(25)14-16(20)23-17(15(19)22-14)21-13-7-9-24(10-8-13)11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H3,20,21,23).
What are the key properties of methyl 3-amino-5-[(1-benzylpiperidin-4-yl)amino]-6-chloropyrazine-2-carboxylate?
methyl 3-amino-5-[(1-benzylpiperidin-4-yl)amino]-6-chloropyrazine-2-carboxylate has a molecular weight of 375.86 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[(1-benzylpiperidin-4-yl)amino]-6-chloropyrazine-2-carboxylate is sourced from PubChem (CID 10571539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).