ethyl 2-[(6-amino-5-chloro-3-pyridinyl)methyl]-3-propanoylselanylpropanoate

C14H19ClN2O3Se — CID 66563346

IUPACethyl 2-[(6-amino-5-chloro-3-pyridinyl)methyl]-3-propanoylselanylpropanoate
SMILESCCOC(=O)C(C[Se]C(=O)CC)Cc1cnc(N)c(Cl)c1
InChIInChI=1S/C14H19ClN2O3Se/c1-3-12(18)21-8-10(14(19)20-4-2)5-9-6-11(15)13(16)17-7-9/h6-7,10H,3-5,8H2,1-2H3,(H2,16,17)
InChIKeyKUNRSCIAQGRNQR-UHFFFAOYSA-N
MW377.73 g/mol
LogP2.10
Rot. Bonds8

About ethyl 2-[(6-amino-5-chloro-3-pyridinyl)methyl]-3-propanoylselanylpropanoate

ethyl 2-[(6-amino-5-chloro-3-pyridinyl)methyl]-3-propanoylselanylpropanoate (PubChem CID 66563346) has the molecular formula C14H19ClN2O3Se and a molecular weight of 377.73 g/mol. Its IUPAC name is ethyl 2-[(6-amino-5-chloro-3-pyridinyl)methyl]-3-propanoylselanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(6-amino-5-chloro-3-pyridinyl)methyl]-3-propanoylselanylpropanoate
PubChem CID66563346
Molecular FormulaC14H19ClN2O3Se
Molecular Weight377.73 g/mol
Exact Mass378.02
IUPAC Nameethyl 2-[(6-amino-5-chloro-3-pyridinyl)methyl]-3-propanoylselanylpropanoate
SMILESCCOC(=O)C(C[Se]C(=O)CC)Cc1cnc(N)c(Cl)c1
InChIInChI=1S/C14H19ClN2O3Se/c1-3-12(18)21-8-10(14(19)20-4-2)5-9-6-11(15)13(16)17-7-9/h6-7,10H,3-5,8H2,1-2H3,(H2,16,17)
InChIKeyKUNRSCIAQGRNQR-UHFFFAOYSA-N
XLogP2.10
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.73
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-amino-5-chloro-3-pyridinyl)methyl]-3-propanoylselanylpropanoate?
The IUPAC name of ethyl 2-[(6-amino-5-chloro-3-pyridinyl)methyl]-3-propanoylselanylpropanoate (CID 66563346) is ethyl 2-[(6-amino-5-chloro-3-pyridinyl)methyl]-3-propanoylselanylpropanoate.
What is the SMILES notation for ethyl 2-[(6-amino-5-chloro-3-pyridinyl)methyl]-3-propanoylselanylpropanoate?
The canonical SMILES for ethyl 2-[(6-amino-5-chloro-3-pyridinyl)methyl]-3-propanoylselanylpropanoate is CCOC(=O)C(C[Se]C(=O)CC)Cc1cnc(N)c(Cl)c1.
What is the InChIKey of ethyl 2-[(6-amino-5-chloro-3-pyridinyl)methyl]-3-propanoylselanylpropanoate?
The InChIKey is KUNRSCIAQGRNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3Se/c1-3-12(18)21-8-10(14(19)20-4-2)5-9-6-11(15)13(16)17-7-9/h6-7,10H,3-5,8H2,1-2H3,(H2,16,17).
What are the key properties of ethyl 2-[(6-amino-5-chloro-3-pyridinyl)methyl]-3-propanoylselanylpropanoate?
ethyl 2-[(6-amino-5-chloro-3-pyridinyl)methyl]-3-propanoylselanylpropanoate has a molecular weight of 377.73 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-amino-5-chloro-3-pyridinyl)methyl]-3-propanoylselanylpropanoate is sourced from PubChem (CID 66563346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).