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

C21H22BrN7O — CID 19138617

IUPACN'-[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide
SMILESNc1c(NNC(=O)c2ccccc2Br)ncnc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H22BrN7O/c22-17-9-5-4-8-16(17)21(30)27-26-19-18(23)20(25-14-24-19)29-12-10-28(11-13-29)15-6-2-1-3-7-15/h1-9,14H,10-13,23H2,(H,27,30)(H,24,25,26)
InChIKeyYDIGRBKUNISLPJ-UHFFFAOYSA-N
MW468.36 g/mol
LogP2.90
Rot. Bonds5

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

N'-[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide (PubChem CID 19138617) has the molecular formula C21H22BrN7O and a molecular weight of 468.36 g/mol. Its IUPAC name is N'-[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide.

Molecular Properties

Compound NameN'-[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide
PubChem CID19138617
Molecular FormulaC21H22BrN7O
Molecular Weight468.36 g/mol
Exact Mass467.11
IUPAC NameN'-[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide
SMILESNc1c(NNC(=O)c2ccccc2Br)ncnc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H22BrN7O/c22-17-9-5-4-8-16(17)21(30)27-26-19-18(23)20(25-14-24-19)29-12-10-28(11-13-29)15-6-2-1-3-7-15/h1-9,14H,10-13,23H2,(H,27,30)(H,24,25,26)
InChIKeyYDIGRBKUNISLPJ-UHFFFAOYSA-N
XLogP2.90
TPSA99.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
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-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19139319
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]-4-bromobenzohydrazide
CID 19138613
N'-(5-amino-6-piperidin-1-ylpyrimidin-4-yl)-2-chlorobenzohydrazide
CID 19137533
N'-[5-amino-6-(2-methylpiperidin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19140174
N'-(5-amino-6-morpholin-4-ylpyrimidin-4-yl)-2-methoxybenzohydrazide
CID 19137718
N'-[5-amino-6-[2-(2-bromobenzoyl)hydrazinyl]pyrimidin-4-yl]pyridine-4-carbohydrazide
CID 19151370
N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19139147
ethyl 4-[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 19150942
4-[[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 19138679
N'-[5-amino-6-(4-methylanilino)pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19148592
N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 19139156

Frequently Asked Questions

What is the IUPAC name of N'-[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide?
The IUPAC name of N'-[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide (CID 19138617) is N'-[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide.
What is the SMILES notation for N'-[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide?
The canonical SMILES for N'-[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide is Nc1c(NNC(=O)c2ccccc2Br)ncnc1N1CCN(c2ccccc2)CC1.
What is the InChIKey of N'-[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide?
The InChIKey is YDIGRBKUNISLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN7O/c22-17-9-5-4-8-16(17)21(30)27-26-19-18(23)20(25-14-24-19)29-12-10-28(11-13-29)15-6-2-1-3-7-15/h1-9,14H,10-13,23H2,(H,27,30)(H,24,25,26).
What are the key properties of N'-[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide?
N'-[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide has a molecular weight of 468.36 g/mol, XLogP of 2.90, 5 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-phenylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide is sourced from PubChem (CID 19138617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).