methyl 5-bromo-1-[2-[di(propan-2-yl)amino]ethyl]-6-oxopyridine-3-carboxylate

C15H23BrN2O3 — CID 661052

IUPACmethyl 5-bromo-1-[2-[di(propan-2-yl)amino]ethyl]-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(=O)n(CCN(C(C)C)C(C)C)c1
InChIInChI=1S/C15H23BrN2O3/c1-10(2)18(11(3)4)7-6-17-9-12(15(20)21-5)8-13(16)14(17)19/h8-11H,6-7H2,1-5H3
InChIKeyAISWMQDPEPWOTN-UHFFFAOYSA-N
MW359.26 g/mol
LogP2.52
Rot. Bonds6

About methyl 5-bromo-1-[2-[di(propan-2-yl)amino]ethyl]-6-oxopyridine-3-carboxylate

methyl 5-bromo-1-[2-[di(propan-2-yl)amino]ethyl]-6-oxopyridine-3-carboxylate (PubChem CID 661052) has the molecular formula C15H23BrN2O3 and a molecular weight of 359.26 g/mol. Its IUPAC name is methyl 5-bromo-1-[2-[di(propan-2-yl)amino]ethyl]-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-1-[2-[di(propan-2-yl)amino]ethyl]-6-oxopyridine-3-carboxylate
PubChem CID661052
Molecular FormulaC15H23BrN2O3
Molecular Weight359.26 g/mol
Exact Mass358.09
IUPAC Namemethyl 5-bromo-1-[2-[di(propan-2-yl)amino]ethyl]-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(=O)n(CCN(C(C)C)C(C)C)c1
InChIInChI=1S/C15H23BrN2O3/c1-10(2)18(11(3)4)7-6-17-9-12(15(20)21-5)8-13(16)14(17)19/h8-11H,6-7H2,1-5H3
InChIKeyAISWMQDPEPWOTN-UHFFFAOYSA-N
XLogP2.52
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-1-[2-[di(propan-2-yl)amino]ethyl]-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-1-[2-[di(propan-2-yl)amino]ethyl]-6-oxopyridine-3-carboxylate (CID 661052) is methyl 5-bromo-1-[2-[di(propan-2-yl)amino]ethyl]-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-1-[2-[di(propan-2-yl)amino]ethyl]-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-1-[2-[di(propan-2-yl)amino]ethyl]-6-oxopyridine-3-carboxylate is COC(=O)c1cc(Br)c(=O)n(CCN(C(C)C)C(C)C)c1.
What is the InChIKey of methyl 5-bromo-1-[2-[di(propan-2-yl)amino]ethyl]-6-oxopyridine-3-carboxylate?
The InChIKey is AISWMQDPEPWOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O3/c1-10(2)18(11(3)4)7-6-17-9-12(15(20)21-5)8-13(16)14(17)19/h8-11H,6-7H2,1-5H3.
What are the key properties of methyl 5-bromo-1-[2-[di(propan-2-yl)amino]ethyl]-6-oxopyridine-3-carboxylate?
methyl 5-bromo-1-[2-[di(propan-2-yl)amino]ethyl]-6-oxopyridine-3-carboxylate has a molecular weight of 359.26 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-1-[2-[di(propan-2-yl)amino]ethyl]-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 661052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).