N'-[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]-2-phenoxyacetohydrazide

C18H16BrFN6O2 — CID 19152310

IUPACN'-[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
SMILESNc1c(NNC(=O)COc2ccccc2)ncnc1Nc1ccc(Br)cc1F
InChIInChI=1S/C18H16BrFN6O2/c19-11-6-7-14(13(20)8-11)24-17-16(21)18(23-10-22-17)26-25-15(27)9-28-12-4-2-1-3-5-12/h1-8,10H,9,21H2,(H,25,27)(H2,22,23,24,26)
InChIKeyOBEFPHJDWPENEM-UHFFFAOYSA-N
MW447.27 g/mol
LogP3.23
Rot. Bonds7

About N'-[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]-2-phenoxyacetohydrazide

N'-[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]-2-phenoxyacetohydrazide (PubChem CID 19152310) has the molecular formula C18H16BrFN6O2 and a molecular weight of 447.27 g/mol. Its IUPAC name is N'-[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]-2-phenoxyacetohydrazide.

Molecular Properties

Compound NameN'-[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
PubChem CID19152310
Molecular FormulaC18H16BrFN6O2
Molecular Weight447.27 g/mol
Exact Mass446.05
IUPAC NameN'-[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
SMILESNc1c(NNC(=O)COc2ccccc2)ncnc1Nc1ccc(Br)cc1F
InChIInChI=1S/C18H16BrFN6O2/c19-11-6-7-14(13(20)8-11)24-17-16(21)18(23-10-22-17)26-25-15(27)9-28-12-4-2-1-3-5-12/h1-8,10H,9,21H2,(H,25,27)(H2,22,23,24,26)
InChIKeyOBEFPHJDWPENEM-UHFFFAOYSA-N
XLogP3.23
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.27
LogP ≤ 53.23
H-Bond Donors ≤ 54
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-(3,5-dimethylanilino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22541037
N'-[5-amino-6-(2,4-dimethoxyanilino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 19142907
N'-[5-amino-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]-2-fluorobenzohydrazide
CID 19151220
methyl 2-[[5-amino-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 19146255
N'-[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22541951
N'-[5-amino-6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 19152330
N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22527721
4-N-(4-bromo-2-fluorophenyl)-6-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine
CID 19152924
6-N-(4-bromo-2-fluorophenyl)-4-N-methyl-4-N-phenylpyrimidine-4,5,6-triamine
CID 19144523
N'-[5-amino-6-[benzyl(methyl)amino]pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22539636
N'-[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 19152339
1-[3-[[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547511

Frequently Asked Questions

What is the IUPAC name of N'-[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]-2-phenoxyacetohydrazide?
The IUPAC name of N'-[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]-2-phenoxyacetohydrazide (CID 19152310) is N'-[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]-2-phenoxyacetohydrazide.
What is the SMILES notation for N'-[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]-2-phenoxyacetohydrazide?
The canonical SMILES for N'-[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]-2-phenoxyacetohydrazide is Nc1c(NNC(=O)COc2ccccc2)ncnc1Nc1ccc(Br)cc1F.
What is the InChIKey of N'-[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]-2-phenoxyacetohydrazide?
The InChIKey is OBEFPHJDWPENEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN6O2/c19-11-6-7-14(13(20)8-11)24-17-16(21)18(23-10-22-17)26-25-15(27)9-28-12-4-2-1-3-5-12/h1-8,10H,9,21H2,(H,25,27)(H2,22,23,24,26).
What are the key properties of N'-[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]-2-phenoxyacetohydrazide?
N'-[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]-2-phenoxyacetohydrazide has a molecular weight of 447.27 g/mol, XLogP of 3.23, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]-2-phenoxyacetohydrazide is sourced from PubChem (CID 19152310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).