(4-bromo-5-ethylthiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C15H17BrN4OS — CID 1244204

IUPAC(4-bromo-5-ethylthiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCCc1sc(C(=O)N2CCN(c3ncccn3)CC2)cc1Br
InChIInChI=1S/C15H17BrN4OS/c1-2-12-11(16)10-13(22-12)14(21)19-6-8-20(9-7-19)15-17-4-3-5-18-15/h3-5,10H,2,6-9H2,1H3
InChIKeyCCXMHFVKHUAJSS-UHFFFAOYSA-N
MW381.30 g/mol
LogP2.83
Rot. Bonds3

About (4-bromo-5-ethylthiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

(4-bromo-5-ethylthiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 1244204) has the molecular formula C15H17BrN4OS and a molecular weight of 381.30 g/mol. Its IUPAC name is (4-bromo-5-ethylthiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-5-ethylthiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID1244204
Molecular FormulaC15H17BrN4OS
Molecular Weight381.30 g/mol
Exact Mass380.03
IUPAC Name(4-bromo-5-ethylthiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCCc1sc(C(=O)N2CCN(c3ncccn3)CC2)cc1Br
InChIInChI=1S/C15H17BrN4OS/c1-2-12-11(16)10-13(22-12)14(21)19-6-8-20(9-7-19)15-17-4-3-5-18-15/h3-5,10H,2,6-9H2,1H3
InChIKeyCCXMHFVKHUAJSS-UHFFFAOYSA-N
XLogP2.83
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-ethylthiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (4-bromo-5-ethylthiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 1244204) is (4-bromo-5-ethylthiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-bromo-5-ethylthiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (4-bromo-5-ethylthiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is CCc1sc(C(=O)N2CCN(c3ncccn3)CC2)cc1Br.
What is the InChIKey of (4-bromo-5-ethylthiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is CCXMHFVKHUAJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4OS/c1-2-12-11(16)10-13(22-12)14(21)19-6-8-20(9-7-19)15-17-4-3-5-18-15/h3-5,10H,2,6-9H2,1H3.
What are the key properties of (4-bromo-5-ethylthiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
(4-bromo-5-ethylthiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 381.30 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-ethylthiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 1244204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).