2-(2-bromophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid

C16H17BrN4O2 — CID 136552232

IUPAC2-(2-bromophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
SMILESO=C(O)C(c1ccccc1Br)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H17BrN4O2/c17-13-5-2-1-4-12(13)14(15(22)23)20-8-10-21(11-9-20)16-18-6-3-7-19-16/h1-7,14H,8-11H2,(H,22,23)
InChIKeyKFYXWCPIFJDUHW-UHFFFAOYSA-N
MW377.24 g/mol
LogP2.19
Rot. Bonds4

About 2-(2-bromophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid

2-(2-bromophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid (PubChem CID 136552232) has the molecular formula C16H17BrN4O2 and a molecular weight of 377.24 g/mol. Its IUPAC name is 2-(2-bromophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2-bromophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
PubChem CID136552232
Molecular FormulaC16H17BrN4O2
Molecular Weight377.24 g/mol
Exact Mass376.05
IUPAC Name2-(2-bromophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
SMILESO=C(O)C(c1ccccc1Br)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H17BrN4O2/c17-13-5-2-1-4-12(13)14(15(22)23)20-8-10-21(11-9-20)16-18-6-3-7-19-16/h1-7,14H,8-11H2,(H,22,23)
InChIKeyKFYXWCPIFJDUHW-UHFFFAOYSA-N
XLogP2.19
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1H-indol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
CID 42653100
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
CID 97188439
(2R)-2-[4-(2-methoxyethoxy)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
CID 97208791
(3-bromo-2-pyridinyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 107517750
N-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 18078446
(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
CID 97190102
2,2-diphenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 3636025
2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
CID 45491365
methyl 2-(2-bromophenyl)-2-pyrrolidin-1-ylacetate
CID 116860558
1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol
CID 21279253
(2S)-N-ethyl-N-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 8595023
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid?
The IUPAC name of 2-(2-bromophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid (CID 136552232) is 2-(2-bromophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid.
What is the SMILES notation for 2-(2-bromophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid?
The canonical SMILES for 2-(2-bromophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid is O=C(O)C(c1ccccc1Br)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-(2-bromophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid?
The InChIKey is KFYXWCPIFJDUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O2/c17-13-5-2-1-4-12(13)14(15(22)23)20-8-10-21(11-9-20)16-18-6-3-7-19-16/h1-7,14H,8-11H2,(H,22,23).
What are the key properties of 2-(2-bromophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid?
2-(2-bromophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid has a molecular weight of 377.24 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 136552232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).