3-bromo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline

C15H18BrN5 — CID 43349667

IUPAC3-bromo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline
SMILESNc1cccc(Br)c1CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C15H18BrN5/c16-13-3-1-4-14(17)12(13)11-20-7-9-21(10-8-20)15-18-5-2-6-19-15/h1-6H,7-11,17H2
InChIKeyPTBRLDPAUITEGD-UHFFFAOYSA-N
MW348.25 g/mol
LogP2.14
Rot. Bonds3

About 3-bromo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline

3-bromo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline (PubChem CID 43349667) has the molecular formula C15H18BrN5 and a molecular weight of 348.25 g/mol. Its IUPAC name is 3-bromo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline
PubChem CID43349667
Molecular FormulaC15H18BrN5
Molecular Weight348.25 g/mol
Exact Mass347.07
IUPAC Name3-bromo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline
SMILESNc1cccc(Br)c1CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C15H18BrN5/c16-13-3-1-4-14(17)12(13)11-20-7-9-21(10-8-20)15-18-5-2-6-19-15/h1-6H,7-11,17H2
InChIKeyPTBRLDPAUITEGD-UHFFFAOYSA-N
XLogP2.14
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(azocan-1-ylmethyl)-3-bromoaniline
CID 43349679
2-methyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline
CID 43509117
3-bromo-2-[(2-methylimidazol-1-yl)methyl]aniline
CID 43168957
2-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]pyrimidine
CID 16593308
3-bromo-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline
CID 114462333
2-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
CID 3756796
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-bromoaniline
CID 43620149
1-[(2-amino-6-bromophenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 43575533
2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine;dihydrochloride
CID 46736988
2-[4-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine
CID 1376777
1-[(2-amino-6-bromophenyl)methyl]-N,N-diethylpyrrolidin-3-amine
CID 55159357
2-amino-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide;trihydrochloride
CID 119947504

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline?
The IUPAC name of 3-bromo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline (CID 43349667) is 3-bromo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline?
The canonical SMILES for 3-bromo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline is Nc1cccc(Br)c1CN1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-bromo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline?
The InChIKey is PTBRLDPAUITEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN5/c16-13-3-1-4-14(17)12(13)11-20-7-9-21(10-8-20)15-18-5-2-6-19-15/h1-6H,7-11,17H2.
What are the key properties of 3-bromo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline?
3-bromo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline has a molecular weight of 348.25 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline is sourced from PubChem (CID 43349667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).