N-[2-[3-(5-bromopyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]prop-2-enamide

C14H17BrN4O2 — CID 166412392

IUPACN-[2-[3-(5-bromopyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)NCC(=O)N1CCCC(c2ncc(Br)cn2)C1
InChIInChI=1S/C14H17BrN4O2/c1-2-12(20)16-8-13(21)19-5-3-4-10(9-19)14-17-6-11(15)7-18-14/h2,6-7,10H,1,3-5,8-9H2,(H,16,20)
InChIKeyIXWOVPRMWIMNIS-UHFFFAOYSA-N
MW353.22 g/mol
LogP1.25
Rot. Bonds4

About N-[2-[3-(5-bromopyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]prop-2-enamide

N-[2-[3-(5-bromopyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]prop-2-enamide (PubChem CID 166412392) has the molecular formula C14H17BrN4O2 and a molecular weight of 353.22 g/mol. Its IUPAC name is N-[2-[3-(5-bromopyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[3-(5-bromopyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]prop-2-enamide
PubChem CID166412392
Molecular FormulaC14H17BrN4O2
Molecular Weight353.22 g/mol
Exact Mass352.05
IUPAC NameN-[2-[3-(5-bromopyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)NCC(=O)N1CCCC(c2ncc(Br)cn2)C1
InChIInChI=1S/C14H17BrN4O2/c1-2-12(20)16-8-13(21)19-5-3-4-10(9-19)14-17-6-11(15)7-18-14/h2,6-7,10H,1,3-5,8-9H2,(H,16,20)
InChIKeyIXWOVPRMWIMNIS-UHFFFAOYSA-N
XLogP1.25
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(5-bromopyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]prop-2-enamide?
The IUPAC name of N-[2-[3-(5-bromopyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]prop-2-enamide (CID 166412392) is N-[2-[3-(5-bromopyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[3-(5-bromopyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]prop-2-enamide?
The canonical SMILES for N-[2-[3-(5-bromopyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]prop-2-enamide is C=CC(=O)NCC(=O)N1CCCC(c2ncc(Br)cn2)C1.
What is the InChIKey of N-[2-[3-(5-bromopyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]prop-2-enamide?
The InChIKey is IXWOVPRMWIMNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O2/c1-2-12(20)16-8-13(21)19-5-3-4-10(9-19)14-17-6-11(15)7-18-14/h2,6-7,10H,1,3-5,8-9H2,(H,16,20).
What are the key properties of N-[2-[3-(5-bromopyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]prop-2-enamide?
N-[2-[3-(5-bromopyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]prop-2-enamide has a molecular weight of 353.22 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(5-bromopyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 166412392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).