N'-[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide

C22H24BrN7O — CID 19139319

IUPACN'-[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide
SMILESNc1c(NNC(=O)c2ccccc2Br)ncnc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H24BrN7O/c23-18-9-5-4-8-17(18)22(31)28-27-20-19(24)21(26-15-25-20)30-12-10-29(11-13-30)14-16-6-2-1-3-7-16/h1-9,15H,10-14,24H2,(H,28,31)(H,25,26,27)
InChIKeyOOGPCUFJWLHULV-UHFFFAOYSA-N
MW482.39 g/mol
LogP2.90
Rot. Bonds6

About N'-[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide

N'-[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide (PubChem CID 19139319) has the molecular formula C22H24BrN7O and a molecular weight of 482.39 g/mol. Its IUPAC name is N'-[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide.

Molecular Properties

Compound NameN'-[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide
PubChem CID19139319
Molecular FormulaC22H24BrN7O
Molecular Weight482.39 g/mol
Exact Mass481.12
IUPAC NameN'-[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide
SMILESNc1c(NNC(=O)c2ccccc2Br)ncnc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H24BrN7O/c23-18-9-5-4-8-17(18)22(31)28-27-20-19(24)21(26-15-25-20)30-12-10-29(11-13-30)14-16-6-2-1-3-7-16/h1-9,15H,10-14,24H2,(H,28,31)(H,25,26,27)
InChIKeyOOGPCUFJWLHULV-UHFFFAOYSA-N
XLogP2.90
TPSA99.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.39
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19140675
N'-[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19138617
N'-[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]pyridine-3-carbohydrazide
CID 19139326
N'-(5-amino-6-piperidin-1-ylpyrimidin-4-yl)-2-chlorobenzohydrazide
CID 19137533
6-(4-benzylpiperazin-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine
CID 19139283
N'-[5-amino-6-(2-methylpiperidin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19140174
N'-[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-4-bromobenzohydrazide
CID 19138613
N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23491258
6-(4-benzylpiperazin-1-yl)-4-N-cyclopentylpyrimidine-4,5-diamine
CID 19139366
N'-[5-amino-6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]pyridine-2-carbohydrazide
CID 19139500
ethyl 4-[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 19150942
4-(4-benzylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-5-amine
CID 19137255

Frequently Asked Questions

What is the IUPAC name of N'-[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide?
The IUPAC name of N'-[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide (CID 19139319) is N'-[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide.
What is the SMILES notation for N'-[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide?
The canonical SMILES for N'-[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide is Nc1c(NNC(=O)c2ccccc2Br)ncnc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N'-[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide?
The InChIKey is OOGPCUFJWLHULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN7O/c23-18-9-5-4-8-17(18)22(31)28-27-20-19(24)21(26-15-25-20)30-12-10-29(11-13-30)14-16-6-2-1-3-7-16/h1-9,15H,10-14,24H2,(H,28,31)(H,25,26,27).
What are the key properties of N'-[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide?
N'-[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide has a molecular weight of 482.39 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide is sourced from PubChem (CID 19139319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).