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

C17H22BrN7O2 — CID 19140675

IUPACN'-[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]-2-bromobenzohydrazide
SMILESNc1c(NNC(=O)c2ccccc2Br)ncnc1N1CCN(CCO)CC1
InChIInChI=1S/C17H22BrN7O2/c18-13-4-2-1-3-12(13)17(27)23-22-15-14(19)16(21-11-20-15)25-7-5-24(6-8-25)9-10-26/h1-4,11,26H,5-10,19H2,(H,23,27)(H,20,21,22)
InChIKeyWOCCRBILEDZAIW-UHFFFAOYSA-N
MW436.31 g/mol
LogP0.69
Rot. Bonds6

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

N'-[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]-2-bromobenzohydrazide (PubChem CID 19140675) has the molecular formula C17H22BrN7O2 and a molecular weight of 436.31 g/mol. Its IUPAC name is N'-[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]-2-bromobenzohydrazide.

Molecular Properties

Compound NameN'-[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]-2-bromobenzohydrazide
PubChem CID19140675
Molecular FormulaC17H22BrN7O2
Molecular Weight436.31 g/mol
Exact Mass435.10
IUPAC NameN'-[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]-2-bromobenzohydrazide
SMILESNc1c(NNC(=O)c2ccccc2Br)ncnc1N1CCN(CCO)CC1
InChIInChI=1S/C17H22BrN7O2/c18-13-4-2-1-3-12(13)17(27)23-22-15-14(19)16(21-11-20-15)25-7-5-24(6-8-25)9-10-26/h1-4,11,26H,5-10,19H2,(H,23,27)(H,20,21,22)
InChIKeyWOCCRBILEDZAIW-UHFFFAOYSA-N
XLogP0.69
TPSA119.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-phenylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19138617
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
2-[4-(5-amino-6-hydrazinylpyrimidin-4-yl)piperazin-1-yl]ethanol
CID 19140663
ethyl 4-[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 19150942
2-[4-[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 19140633
N'-[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-4-bromobenzohydrazide
CID 19138613
N'-[5-amino-6-[2-(2-bromobenzoyl)hydrazinyl]pyrimidin-4-yl]pyridine-4-carbohydrazide
CID 19151370
2-[4-[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 19140732
N'-(5-amino-6-morpholin-4-ylpyrimidin-4-yl)-2-methoxybenzohydrazide
CID 19137718
N'-[5-amino-6-(naphthalen-1-ylamino)pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19145054

Frequently Asked Questions

What is the IUPAC name of N'-[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]-2-bromobenzohydrazide?
The IUPAC name of N'-[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]-2-bromobenzohydrazide (CID 19140675) is N'-[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]-2-bromobenzohydrazide.
What is the SMILES notation for N'-[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]-2-bromobenzohydrazide?
The canonical SMILES for N'-[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]-2-bromobenzohydrazide is Nc1c(NNC(=O)c2ccccc2Br)ncnc1N1CCN(CCO)CC1.
What is the InChIKey of N'-[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]-2-bromobenzohydrazide?
The InChIKey is WOCCRBILEDZAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN7O2/c18-13-4-2-1-3-12(13)17(27)23-22-15-14(19)16(21-11-20-15)25-7-5-24(6-8-25)9-10-26/h1-4,11,26H,5-10,19H2,(H,23,27)(H,20,21,22).
What are the key properties of N'-[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]-2-bromobenzohydrazide?
N'-[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]-2-bromobenzohydrazide has a molecular weight of 436.31 g/mol, XLogP of 0.69, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]-2-bromobenzohydrazide is sourced from PubChem (CID 19140675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).