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

C14H20BrN3O3 — CID 66976867

IUPACethyl 1-(5-bromopyrimidin-2-yl)-4-ethoxypiperidine-4-carboxylate
SMILESCCOC(=O)C1(OCC)CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C14H20BrN3O3/c1-3-20-12(19)14(21-4-2)5-7-18(8-6-14)13-16-9-11(15)10-17-13/h9-10H,3-8H2,1-2H3
InChIKeyKWNVFAOEIPOIPW-UHFFFAOYSA-N
MW358.24 g/mol
LogP2.18
Rot. Bonds5

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

ethyl 1-(5-bromopyrimidin-2-yl)-4-ethoxypiperidine-4-carboxylate (PubChem CID 66976867) has the molecular formula C14H20BrN3O3 and a molecular weight of 358.24 g/mol. Its IUPAC name is ethyl 1-(5-bromopyrimidin-2-yl)-4-ethoxypiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-bromopyrimidin-2-yl)-4-ethoxypiperidine-4-carboxylate
PubChem CID66976867
Molecular FormulaC14H20BrN3O3
Molecular Weight358.24 g/mol
Exact Mass357.07
IUPAC Nameethyl 1-(5-bromopyrimidin-2-yl)-4-ethoxypiperidine-4-carboxylate
SMILESCCOC(=O)C1(OCC)CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C14H20BrN3O3/c1-3-20-12(19)14(21-4-2)5-7-18(8-6-14)13-16-9-11(15)10-17-13/h9-10H,3-8H2,1-2H3
InChIKeyKWNVFAOEIPOIPW-UHFFFAOYSA-N
XLogP2.18
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 52.18
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-ethoxypiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(5-bromopyrimidin-2-yl)-4-ethoxypiperidine-4-carboxylate (CID 66976867) is ethyl 1-(5-bromopyrimidin-2-yl)-4-ethoxypiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(5-bromopyrimidin-2-yl)-4-ethoxypiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(5-bromopyrimidin-2-yl)-4-ethoxypiperidine-4-carboxylate is CCOC(=O)C1(OCC)CCN(c2ncc(Br)cn2)CC1.
What is the InChIKey of ethyl 1-(5-bromopyrimidin-2-yl)-4-ethoxypiperidine-4-carboxylate?
The InChIKey is KWNVFAOEIPOIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O3/c1-3-20-12(19)14(21-4-2)5-7-18(8-6-14)13-16-9-11(15)10-17-13/h9-10H,3-8H2,1-2H3.
What are the key properties of ethyl 1-(5-bromopyrimidin-2-yl)-4-ethoxypiperidine-4-carboxylate?
ethyl 1-(5-bromopyrimidin-2-yl)-4-ethoxypiperidine-4-carboxylate has a molecular weight of 358.24 g/mol, XLogP of 2.18, 5 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-ethoxypiperidine-4-carboxylate is sourced from PubChem (CID 66976867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).