[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone

C13H13BrN4OS — CID 2802467

IUPAC[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C13H13BrN4OS/c14-10-8-15-13(16-9-10)18-5-3-17(4-6-18)12(19)11-2-1-7-20-11/h1-2,7-9H,3-6H2
InChIKeySSJBCXPOJWVRIA-UHFFFAOYSA-N
MW353.25 g/mol
LogP2.26
Rot. Bonds2

About [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone

[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 2802467) has the molecular formula C13H13BrN4OS and a molecular weight of 353.25 g/mol. Its IUPAC name is [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID2802467
Molecular FormulaC13H13BrN4OS
Molecular Weight353.25 g/mol
Exact Mass352.00
IUPAC Name[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C13H13BrN4OS/c14-10-8-15-13(16-9-10)18-5-3-17(4-6-18)12(19)11-2-1-7-20-11/h1-2,7-9H,3-6H2
InChIKeySSJBCXPOJWVRIA-UHFFFAOYSA-N
XLogP2.26
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(5-bromo-2-cyanopyrimidin-4-yl)-5-[(4-methylpiperazin-1-yl)methyl]-N'-(2-methylpropyl)thiophene-2-carbohydrazide
CID 16045424
4-Pyrimidin-2-ylpiperazinyl 2-thienyl ketone
CID 727062
2-{4-[(5-Methyl-3-thienyl)carbonyl]-1-piperazinyl}pyrimidine
CID 1246450
5-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiophene-2-carboxamide
CID 2431997
N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiophene-2-carboxamide
CID 2434569
(4-Bromo-5-ethylthiophen-2-yl)[4-(pyrimidin-2-yl)piperazin-1-yl]methanone
CID 1244204
(5-Chlorothiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 1245529
(3-Methylthiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 17398754
N-pyrimidin-2-ylthiophene-2-carboxamide
CID 660921
(5-Bromothiophen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 1246464
(4-Ethyl-5-methylthiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 8180381
1-(Pyridin-2-yl)-4-(thiophene-2-carbonyl)piperazine
CID 735902

Frequently Asked Questions

What is the IUPAC name of [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone (CID 2802467) is [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCN(c2ncc(Br)cn2)CC1.
What is the InChIKey of [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is SSJBCXPOJWVRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4OS/c14-10-8-15-13(16-9-10)18-5-3-17(4-6-18)12(19)11-2-1-7-20-11/h1-2,7-9H,3-6H2.
What are the key properties of [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone?
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 353.25 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 2802467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).