N-[2-(3-bromophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide

C17H20BrN5O — CID 108901769

IUPACN-[2-(3-bromophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
SMILESO=C(NCCc1cccc(Br)c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H20BrN5O/c18-15-4-1-3-14(13-15)5-8-21-17(24)23-11-9-22(10-12-23)16-19-6-2-7-20-16/h1-4,6-7,13H,5,8-12H2,(H,21,24)
InChIKeyZNINMBCYWMSHEX-UHFFFAOYSA-N
MW390.29 g/mol
LogP2.31
Rot. Bonds4

About N-[2-(3-bromophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide

N-[2-(3-bromophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide (PubChem CID 108901769) has the molecular formula C17H20BrN5O and a molecular weight of 390.29 g/mol. Its IUPAC name is N-[2-(3-bromophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-bromophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
PubChem CID108901769
Molecular FormulaC17H20BrN5O
Molecular Weight390.29 g/mol
Exact Mass389.09
IUPAC NameN-[2-(3-bromophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
SMILESO=C(NCCc1cccc(Br)c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H20BrN5O/c18-15-4-1-3-14(13-15)5-8-21-17(24)23-11-9-22(10-12-23)16-19-6-2-7-20-16/h1-4,6-7,13H,5,8-12H2,(H,21,24)
InChIKeyZNINMBCYWMSHEX-UHFFFAOYSA-N
XLogP2.31
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-phenylethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
CID 119074881
N-[2-(4-fluorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 27532293
N-[2-(3-bromophenyl)ethyl]piperazine-1-carboxamide
CID 82095179
N-[2-(3-bromophenyl)ethyl]-4-methylpiperidine-1-carboxamide
CID 108901581
N-[(2R)-1-[2-(3-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 96563957
N-[2-(2,4-dimethylphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 48637282
N-(2-phenoxyethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 18532694
N-[2-(2,6-dimethylphenoxy)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 112973312
N-[2-(3-methoxyphenyl)ethyl]-2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 108985441
4-pyrimidin-2-yl-N-[2-(2,3,6-trimethylphenoxy)ethyl]piperazine-1-carboxamide
CID 112974308
1-[2-(3-fluorophenyl)ethyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea
CID 55922334
4-acetyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 108898818

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The IUPAC name of N-[2-(3-bromophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide (CID 108901769) is N-[2-(3-bromophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-[2-(3-bromophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The canonical SMILES for N-[2-(3-bromophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide is O=C(NCCc1cccc(Br)c1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-[2-(3-bromophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The InChIKey is ZNINMBCYWMSHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN5O/c18-15-4-1-3-14(13-15)5-8-21-17(24)23-11-9-22(10-12-23)16-19-6-2-7-20-16/h1-4,6-7,13H,5,8-12H2,(H,21,24).
What are the key properties of N-[2-(3-bromophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
N-[2-(3-bromophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide has a molecular weight of 390.29 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 108901769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).