[3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[4-(2-hydroperoxyethyl)piperazin-1-yl]methanone

C21H22BrN5O3S — CID 59468398

IUPAC[3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[4-(2-hydroperoxyethyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(Nc2nccc(-c3ccc(Br)s3)n2)c1)N1CCN(CCOO)CC1
InChIInChI=1S/C21H22BrN5O3S/c22-19-5-4-18(31-19)17-6-7-23-21(25-17)24-16-3-1-2-15(14-16)20(28)27-10-8-26(9-11-27)12-13-30-29/h1-7,14,29H,8-13H2,(H,23,24,25)
InChIKeyGJOVRSCLDLUXCF-UHFFFAOYSA-N
MW504.41 g/mol
LogP3.96
Rot. Bonds7

About [3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[4-(2-hydroperoxyethyl)piperazin-1-yl]methanone

[3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[4-(2-hydroperoxyethyl)piperazin-1-yl]methanone (PubChem CID 59468398) has the molecular formula C21H22BrN5O3S and a molecular weight of 504.41 g/mol. Its IUPAC name is [3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[4-(2-hydroperoxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[4-(2-hydroperoxyethyl)piperazin-1-yl]methanone
PubChem CID59468398
Molecular FormulaC21H22BrN5O3S
Molecular Weight504.41 g/mol
Exact Mass503.06
IUPAC Name[3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[4-(2-hydroperoxyethyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(Nc2nccc(-c3ccc(Br)s3)n2)c1)N1CCN(CCOO)CC1
InChIInChI=1S/C21H22BrN5O3S/c22-19-5-4-18(31-19)17-6-7-23-21(25-17)24-16-3-1-2-15(14-16)20(28)27-10-8-26(9-11-27)12-13-30-29/h1-7,14,29H,8-13H2,(H,23,24,25)
InChIKeyGJOVRSCLDLUXCF-UHFFFAOYSA-N
XLogP3.96
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[4-(2-hydroperoxyethyl)piperazin-1-yl]methanone?
The IUPAC name of [3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[4-(2-hydroperoxyethyl)piperazin-1-yl]methanone (CID 59468398) is [3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[4-(2-hydroperoxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[4-(2-hydroperoxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[4-(2-hydroperoxyethyl)piperazin-1-yl]methanone is O=C(c1cccc(Nc2nccc(-c3ccc(Br)s3)n2)c1)N1CCN(CCOO)CC1.
What is the InChIKey of [3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[4-(2-hydroperoxyethyl)piperazin-1-yl]methanone?
The InChIKey is GJOVRSCLDLUXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O3S/c22-19-5-4-18(31-19)17-6-7-23-21(25-17)24-16-3-1-2-15(14-16)20(28)27-10-8-26(9-11-27)12-13-30-29/h1-7,14,29H,8-13H2,(H,23,24,25).
What are the key properties of [3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[4-(2-hydroperoxyethyl)piperazin-1-yl]methanone?
[3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[4-(2-hydroperoxyethyl)piperazin-1-yl]methanone has a molecular weight of 504.41 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[4-(2-hydroperoxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 59468398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).