4-bromo-N-[4-[4-(2,6-ditert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]butyl]benzamide

C28H42BrN5O — CID 18315306

IUPAC4-bromo-N-[4-[4-(2,6-ditert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]butyl]benzamide
SMILESCC(C)(C)c1cc(N2CCCN(CCCCNC(=O)c3ccc(Br)cc3)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C28H42BrN5O/c1-27(2,3)23-20-24(32-26(31-23)28(4,5)6)34-17-9-16-33(18-19-34)15-8-7-14-30-25(35)21-10-12-22(29)13-11-21/h10-13,20H,7-9,14-19H2,1-6H3,(H,30,35)
InChIKeyZLTPEMJUHFAWFW-UHFFFAOYSA-N
MW544.58 g/mol
LogP5.56
Rot. Bonds7

About 4-bromo-N-[4-[4-(2,6-ditert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]butyl]benzamide

4-bromo-N-[4-[4-(2,6-ditert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]butyl]benzamide (PubChem CID 18315306) has the molecular formula C28H42BrN5O and a molecular weight of 544.58 g/mol. Its IUPAC name is 4-bromo-N-[4-[4-(2,6-ditert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]butyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[4-[4-(2,6-ditert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]butyl]benzamide
PubChem CID18315306
Molecular FormulaC28H42BrN5O
Molecular Weight544.58 g/mol
Exact Mass543.26
IUPAC Name4-bromo-N-[4-[4-(2,6-ditert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]butyl]benzamide
SMILESCC(C)(C)c1cc(N2CCCN(CCCCNC(=O)c3ccc(Br)cc3)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C28H42BrN5O/c1-27(2,3)23-20-24(32-26(31-23)28(4,5)6)34-17-9-16-33(18-19-34)15-8-7-14-30-25(35)21-10-12-22(29)13-11-21/h10-13,20H,7-9,14-19H2,1-6H3,(H,30,35)
InChIKeyZLTPEMJUHFAWFW-UHFFFAOYSA-N
XLogP5.56
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.58
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-bromo-N-[4-[4-(2,6-ditert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]butyl]benzamide with MolForge

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Related Compounds

N-[4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butyl]pyridazine-4-carboxamide
CID 86635175
N-[4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butyl]pyrimidine-5-carboxamide
CID 86635173
N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide
CID 118710466
4-tert-butyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 39539439
4-bromo-N-(3-morpholin-4-ylpropyl)benzamide
CID 2298646
4-bromo-N-[3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide
CID 111415873
4-bromo-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzamide
CID 122318023
2-[4-[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]butyl]-1H-1,2,4-triazine;2,2,2-trifluoroacetic acid
CID 162016975
4-(dimethylsulfamoyl)-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide
CID 55656823
4-tert-butyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
CID 10971923
3,5-dibromo-N-(3-piperidin-1-ylpropyl)benzamide
CID 107980133
N-[3-(azepan-1-yl)propyl]-4-(tert-butylsulfamoyl)benzamide
CID 30942643

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-[4-(2,6-ditert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]butyl]benzamide?
The IUPAC name of 4-bromo-N-[4-[4-(2,6-ditert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]butyl]benzamide (CID 18315306) is 4-bromo-N-[4-[4-(2,6-ditert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]butyl]benzamide.
What is the SMILES notation for 4-bromo-N-[4-[4-(2,6-ditert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]butyl]benzamide?
The canonical SMILES for 4-bromo-N-[4-[4-(2,6-ditert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]butyl]benzamide is CC(C)(C)c1cc(N2CCCN(CCCCNC(=O)c3ccc(Br)cc3)CC2)nc(C(C)(C)C)n1.
What is the InChIKey of 4-bromo-N-[4-[4-(2,6-ditert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]butyl]benzamide?
The InChIKey is ZLTPEMJUHFAWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42BrN5O/c1-27(2,3)23-20-24(32-26(31-23)28(4,5)6)34-17-9-16-33(18-19-34)15-8-7-14-30-25(35)21-10-12-22(29)13-11-21/h10-13,20H,7-9,14-19H2,1-6H3,(H,30,35).
What are the key properties of 4-bromo-N-[4-[4-(2,6-ditert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]butyl]benzamide?
4-bromo-N-[4-[4-(2,6-ditert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]butyl]benzamide has a molecular weight of 544.58 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-[4-(2,6-ditert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]butyl]benzamide is sourced from PubChem (CID 18315306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).