2-bromo-5-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide

C19H24BrN5O2 — CID 39539971

IUPAC2-bromo-5-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
SMILESCOc1ccc(Br)c(C(=O)NCCCN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C19H24BrN5O2/c1-27-15-4-5-17(20)16(14-15)18(26)21-8-3-9-24-10-12-25(13-11-24)19-22-6-2-7-23-19/h2,4-7,14H,3,8-13H2,1H3,(H,21,26)
InChIKeySOXDGVSUKUIXTI-UHFFFAOYSA-N
MW434.34 g/mol
LogP2.19
Rot. Bonds7

About 2-bromo-5-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide

2-bromo-5-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide (PubChem CID 39539971) has the molecular formula C19H24BrN5O2 and a molecular weight of 434.34 g/mol. Its IUPAC name is 2-bromo-5-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name2-bromo-5-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
PubChem CID39539971
Molecular FormulaC19H24BrN5O2
Molecular Weight434.34 g/mol
Exact Mass433.11
IUPAC Name2-bromo-5-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
SMILESCOc1ccc(Br)c(C(=O)NCCCN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C19H24BrN5O2/c1-27-15-4-5-17(20)16(14-15)18(26)21-8-3-9-24-10-12-25(13-11-24)19-22-6-2-7-23-19/h2,4-7,14H,3,8-13H2,1H3,(H,21,26)
InChIKeySOXDGVSUKUIXTI-UHFFFAOYSA-N
XLogP2.19
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 31413337
2-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-3-carboxamide
CID 39541853
2-bromo-5-methoxy-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119390862
methyl 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoyl]benzoate
CID 55824435
2-methoxy-5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 31413812
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]naphthalene-2-carboxamide
CID 31413320
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]naphthalene-1-carboxamide
CID 31413484
3-(4-methoxyphenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
CID 39541065
5-chloro-2-hydroxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 30830336
3-(methoxymethyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 39540479
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylsulfanylpyridine-3-carboxamide
CID 42224724
4-tert-butyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 39539439

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide?
The IUPAC name of 2-bromo-5-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide (CID 39539971) is 2-bromo-5-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide.
What is the SMILES notation for 2-bromo-5-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide?
The canonical SMILES for 2-bromo-5-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide is COc1ccc(Br)c(C(=O)NCCCN2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of 2-bromo-5-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide?
The InChIKey is SOXDGVSUKUIXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN5O2/c1-27-15-4-5-17(20)16(14-15)18(26)21-8-3-9-24-10-12-25(13-11-24)19-22-6-2-7-23-19/h2,4-7,14H,3,8-13H2,1H3,(H,21,26).
What are the key properties of 2-bromo-5-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide?
2-bromo-5-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide has a molecular weight of 434.34 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide is sourced from PubChem (CID 39539971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).