ethyl 1-(5-bromopyrimidin-2-yl)-4-methylsulfanylpiperidine-4-carboxylate

C13H18BrN3O2S — CID 66977197

IUPACethyl 1-(5-bromopyrimidin-2-yl)-4-methylsulfanylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(SC)CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C13H18BrN3O2S/c1-3-19-11(18)13(20-2)4-6-17(7-5-13)12-15-8-10(14)9-16-12/h8-9H,3-7H2,1-2H3
InChIKeyNVLUIAAXEYPJKZ-UHFFFAOYSA-N
MW360.28 g/mol
LogP2.50
Rot. Bonds4

About ethyl 1-(5-bromopyrimidin-2-yl)-4-methylsulfanylpiperidine-4-carboxylate

ethyl 1-(5-bromopyrimidin-2-yl)-4-methylsulfanylpiperidine-4-carboxylate (PubChem CID 66977197) has the molecular formula C13H18BrN3O2S and a molecular weight of 360.28 g/mol. Its IUPAC name is ethyl 1-(5-bromopyrimidin-2-yl)-4-methylsulfanylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-bromopyrimidin-2-yl)-4-methylsulfanylpiperidine-4-carboxylate
PubChem CID66977197
Molecular FormulaC13H18BrN3O2S
Molecular Weight360.28 g/mol
Exact Mass359.03
IUPAC Nameethyl 1-(5-bromopyrimidin-2-yl)-4-methylsulfanylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(SC)CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C13H18BrN3O2S/c1-3-19-11(18)13(20-2)4-6-17(7-5-13)12-15-8-10(14)9-16-12/h8-9H,3-7H2,1-2H3
InChIKeyNVLUIAAXEYPJKZ-UHFFFAOYSA-N
XLogP2.50
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-bromopyrimidin-2-yl)-4-methylsulfanylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(5-bromopyrimidin-2-yl)-4-methylsulfanylpiperidine-4-carboxylate (CID 66977197) is ethyl 1-(5-bromopyrimidin-2-yl)-4-methylsulfanylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(5-bromopyrimidin-2-yl)-4-methylsulfanylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(5-bromopyrimidin-2-yl)-4-methylsulfanylpiperidine-4-carboxylate is CCOC(=O)C1(SC)CCN(c2ncc(Br)cn2)CC1.
What is the InChIKey of ethyl 1-(5-bromopyrimidin-2-yl)-4-methylsulfanylpiperidine-4-carboxylate?
The InChIKey is NVLUIAAXEYPJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2S/c1-3-19-11(18)13(20-2)4-6-17(7-5-13)12-15-8-10(14)9-16-12/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 1-(5-bromopyrimidin-2-yl)-4-methylsulfanylpiperidine-4-carboxylate?
ethyl 1-(5-bromopyrimidin-2-yl)-4-methylsulfanylpiperidine-4-carboxylate has a molecular weight of 360.28 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-bromopyrimidin-2-yl)-4-methylsulfanylpiperidine-4-carboxylate is sourced from PubChem (CID 66977197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).