[[5-[[4-[4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-3-methyl-4H-pyrimidin-2-yl]-methylamino]mercury

C25H37ClHgN11O — CID 143278963

IUPAC[[5-[[4-[4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-3-methyl-4H-pyrimidin-2-yl]-methylamino]mercury
SMILESCCC1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(CC2=CN=C(N(C)[Hg])N(C)C2)CC1
InChIInChI=1S/C25H37ClN11O.Hg/c1-5-18-15-36(23-21(26)30-20(22(27)31-23)24-33-32-16(2)38-24)10-11-37(18)19-6-8-35(9-7-19)14-17-12-29-25(28-3)34(4)13-17;/h12,18-19H,5-11,13-15H2,1-4H3,(H2-,27,28,29,31);/q-1;+1
InChIKeyJSZKSDUTTJUASY-UHFFFAOYSA-N
MW743.69 g/mol
LogP2.01
Rot. Bonds6

About [[5-[[4-[4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-3-methyl-4H-pyrimidin-2-yl]-methylamino]mercury

[[5-[[4-[4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-3-methyl-4H-pyrimidin-2-yl]-methylamino]mercury (PubChem CID 143278963) has the molecular formula C25H37ClHgN11O and a molecular weight of 743.69 g/mol. Its IUPAC name is [[5-[[4-[4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-3-methyl-4H-pyrimidin-2-yl]-methylamino]mercury.

Molecular Properties

Compound Name[[5-[[4-[4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-3-methyl-4H-pyrimidin-2-yl]-methylamino]mercury
PubChem CID143278963
Molecular FormulaC25H37ClHgN11O
Molecular Weight743.69 g/mol
Exact Mass744.26
IUPAC Name[[5-[[4-[4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-3-methyl-4H-pyrimidin-2-yl]-methylamino]mercury
SMILESCCC1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(CC2=CN=C(N(C)[Hg])N(C)C2)CC1
InChIInChI=1S/C25H37ClN11O.Hg/c1-5-18-15-36(23-21(26)30-20(22(27)31-23)24-33-32-16(2)38-24)10-11-37(18)19-6-8-35(9-7-19)14-17-12-29-25(28-3)34(4)13-17;/h12,18-19H,5-11,13-15H2,1-4H3,(H2-,27,28,29,31);/q-1;+1
InChIKeyJSZKSDUTTJUASY-UHFFFAOYSA-N
XLogP2.01
TPSA119.28 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.69
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [[5-[[4-[4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-3-methyl-4H-pyrimidin-2-yl]-methylamino]mercury with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[5-[[4-[4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-3-methyl-4H-pyrimidin-2-yl]-methylamino]mercury?
The IUPAC name of [[5-[[4-[4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-3-methyl-4H-pyrimidin-2-yl]-methylamino]mercury (CID 143278963) is [[5-[[4-[4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-3-methyl-4H-pyrimidin-2-yl]-methylamino]mercury.
What is the SMILES notation for [[5-[[4-[4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-3-methyl-4H-pyrimidin-2-yl]-methylamino]mercury?
The canonical SMILES for [[5-[[4-[4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-3-methyl-4H-pyrimidin-2-yl]-methylamino]mercury is CCC1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(CC2=CN=C(N(C)[Hg])N(C)C2)CC1.
What is the InChIKey of [[5-[[4-[4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-3-methyl-4H-pyrimidin-2-yl]-methylamino]mercury?
The InChIKey is JSZKSDUTTJUASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37ClN11O.Hg/c1-5-18-15-36(23-21(26)30-20(22(27)31-23)24-33-32-16(2)38-24)10-11-37(18)19-6-8-35(9-7-19)14-17-12-29-25(28-3)34(4)13-17;/h12,18-19H,5-11,13-15H2,1-4H3,(H2-,27,28,29,31);/q-1;+1.
What are the key properties of [[5-[[4-[4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-3-methyl-4H-pyrimidin-2-yl]-methylamino]mercury?
[[5-[[4-[4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-3-methyl-4H-pyrimidin-2-yl]-methylamino]mercury has a molecular weight of 743.69 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[[4-[4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-3-methyl-4H-pyrimidin-2-yl]-methylamino]mercury is sourced from PubChem (CID 143278963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).