2-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(piperidin-1-ylmethyl)benzohydrazide

C22H27BrN6O — CID 69499911

IUPAC2-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(piperidin-1-ylmethyl)benzohydrazide
SMILESCC(C)CNNC(=O)c1ccc(CN2CCCCC2)cc1-c1nc(C#N)ncc1Br
InChIInChI=1S/C22H27BrN6O/c1-15(2)12-26-28-22(30)17-7-6-16(14-29-8-4-3-5-9-29)10-18(17)21-19(23)13-25-20(11-24)27-21/h6-7,10,13,15,26H,3-5,8-9,12,14H2,1-2H3,(H,28,30)
InChIKeyMVVCJRUXZGXNJS-UHFFFAOYSA-N
MW471.40 g/mol
LogP3.65
Rot. Bonds7

About 2-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(piperidin-1-ylmethyl)benzohydrazide

2-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(piperidin-1-ylmethyl)benzohydrazide (PubChem CID 69499911) has the molecular formula C22H27BrN6O and a molecular weight of 471.40 g/mol. Its IUPAC name is 2-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(piperidin-1-ylmethyl)benzohydrazide.

Molecular Properties

Compound Name2-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(piperidin-1-ylmethyl)benzohydrazide
PubChem CID69499911
Molecular FormulaC22H27BrN6O
Molecular Weight471.40 g/mol
Exact Mass470.14
IUPAC Name2-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(piperidin-1-ylmethyl)benzohydrazide
SMILESCC(C)CNNC(=O)c1ccc(CN2CCCCC2)cc1-c1nc(C#N)ncc1Br
InChIInChI=1S/C22H27BrN6O/c1-15(2)12-26-28-22(30)17-7-6-16(14-29-8-4-3-5-9-29)10-18(17)21-19(23)13-25-20(11-24)27-21/h6-7,10,13,15,26H,3-5,8-9,12,14H2,1-2H3,(H,28,30)
InChIKeyMVVCJRUXZGXNJS-UHFFFAOYSA-N
XLogP3.65
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.40
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
CID 24984065
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(furan-3-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
CID 46914338
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide
CID 24985026
N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(morpholin-4-ylmethyl)benzohydrazide
CID 70316326
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbohydrazide;2,2,2-trifluoroacetic acid
CID 68533691
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-3-[[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid
CID 68538385
N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide
CID 24985370
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopentylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;2,2,2-trifluoroacetic acid
CID 15979038
2-(4-bromopyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]butanamide
CID 19551349
N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(3-hydroxypyrrolidin-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide
CID 143419540
2-(2-cyanophenyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 26953457
5-(azepan-1-ylmethyl)-2-bromophenol
CID 117220063

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(piperidin-1-ylmethyl)benzohydrazide?
The IUPAC name of 2-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(piperidin-1-ylmethyl)benzohydrazide (CID 69499911) is 2-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(piperidin-1-ylmethyl)benzohydrazide.
What is the SMILES notation for 2-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(piperidin-1-ylmethyl)benzohydrazide?
The canonical SMILES for 2-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(piperidin-1-ylmethyl)benzohydrazide is CC(C)CNNC(=O)c1ccc(CN2CCCCC2)cc1-c1nc(C#N)ncc1Br.
What is the InChIKey of 2-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(piperidin-1-ylmethyl)benzohydrazide?
The InChIKey is MVVCJRUXZGXNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN6O/c1-15(2)12-26-28-22(30)17-7-6-16(14-29-8-4-3-5-9-29)10-18(17)21-19(23)13-25-20(11-24)27-21/h6-7,10,13,15,26H,3-5,8-9,12,14H2,1-2H3,(H,28,30).
What are the key properties of 2-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(piperidin-1-ylmethyl)benzohydrazide?
2-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(piperidin-1-ylmethyl)benzohydrazide has a molecular weight of 471.40 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(piperidin-1-ylmethyl)benzohydrazide is sourced from PubChem (CID 69499911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).