N'-[5-amino-6-[2-(4-methylphenyl)sulfonylhydrazinyl]pyrimidin-4-yl]-2-bromobenzohydrazide

C18H18BrN7O3S — CID 19151374

IUPACN'-[5-amino-6-[2-(4-methylphenyl)sulfonylhydrazinyl]pyrimidin-4-yl]-2-bromobenzohydrazide
SMILESCc1ccc(S(=O)(=O)NNc2ncnc(NNC(=O)c3ccccc3Br)c2N)cc1
InChIInChI=1S/C18H18BrN7O3S/c1-11-6-8-12(9-7-11)30(28,29)26-24-17-15(20)16(21-10-22-17)23-25-18(27)13-4-2-3-5-14(13)19/h2-10,26H,20H2,1H3,(H,25,27)(H2,21,22,23,24)
InChIKeyWYLDGRJIDSDGKJ-UHFFFAOYSA-N
MW492.36 g/mol
LogP2.19
Rot. Bonds7

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

N'-[5-amino-6-[2-(4-methylphenyl)sulfonylhydrazinyl]pyrimidin-4-yl]-2-bromobenzohydrazide (PubChem CID 19151374) has the molecular formula C18H18BrN7O3S and a molecular weight of 492.36 g/mol. Its IUPAC name is N'-[5-amino-6-[2-(4-methylphenyl)sulfonylhydrazinyl]pyrimidin-4-yl]-2-bromobenzohydrazide.

Molecular Properties

Compound NameN'-[5-amino-6-[2-(4-methylphenyl)sulfonylhydrazinyl]pyrimidin-4-yl]-2-bromobenzohydrazide
PubChem CID19151374
Molecular FormulaC18H18BrN7O3S
Molecular Weight492.36 g/mol
Exact Mass491.04
IUPAC NameN'-[5-amino-6-[2-(4-methylphenyl)sulfonylhydrazinyl]pyrimidin-4-yl]-2-bromobenzohydrazide
SMILESCc1ccc(S(=O)(=O)NNc2ncnc(NNC(=O)c3ccccc3Br)c2N)cc1
InChIInChI=1S/C18H18BrN7O3S/c1-11-6-8-12(9-7-11)30(28,29)26-24-17-15(20)16(21-10-22-17)23-25-18(27)13-4-2-3-5-14(13)19/h2-10,26H,20H2,1H3,(H,25,27)(H2,21,22,23,24)
InChIKeyWYLDGRJIDSDGKJ-UHFFFAOYSA-N
XLogP2.19
TPSA151.13 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.36
LogP ≤ 52.19
H-Bond Donors ≤ 55
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-[2-(4-methylphenyl)sulfonylhydrazinyl]pyrimidin-4-yl]-2-chlorobenzohydrazide
CID 19151296
N'-[5-amino-6-[2-(4-methylphenyl)sulfonylhydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 19150636
N'-[5-amino-6-(4-methylanilino)pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19148592
N'-[5-amino-6-(4-methylphenyl)sulfanylpyrimidin-4-yl]-2-bromobenzohydrazide
CID 19149902
N'-[5-amino-6-[2-(2-bromobenzoyl)hydrazinyl]pyrimidin-4-yl]pyridine-4-carbohydrazide
CID 19151370
N'-[5-amino-6-(dimethylamino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 19137000
N'-(5-amino-6-propan-2-yloxypyrimidin-4-yl)-2-bromobenzohydrazide
CID 19151380
N'-[5-amino-6-(pyridin-2-ylamino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 19146999
N'-[5-amino-6-(tert-butylamino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 22540338
N'-[5-amino-6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19149616
N'-(5-amino-6-phenoxypyrimidin-4-yl)-4-methylbenzenesulfonohydrazide
CID 19152106
N'-[5-amino-6-(N-methylanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 19144510

Frequently Asked Questions

What is the IUPAC name of N'-[5-amino-6-[2-(4-methylphenyl)sulfonylhydrazinyl]pyrimidin-4-yl]-2-bromobenzohydrazide?
The IUPAC name of N'-[5-amino-6-[2-(4-methylphenyl)sulfonylhydrazinyl]pyrimidin-4-yl]-2-bromobenzohydrazide (CID 19151374) is N'-[5-amino-6-[2-(4-methylphenyl)sulfonylhydrazinyl]pyrimidin-4-yl]-2-bromobenzohydrazide.
What is the SMILES notation for N'-[5-amino-6-[2-(4-methylphenyl)sulfonylhydrazinyl]pyrimidin-4-yl]-2-bromobenzohydrazide?
The canonical SMILES for N'-[5-amino-6-[2-(4-methylphenyl)sulfonylhydrazinyl]pyrimidin-4-yl]-2-bromobenzohydrazide is Cc1ccc(S(=O)(=O)NNc2ncnc(NNC(=O)c3ccccc3Br)c2N)cc1.
What is the InChIKey of N'-[5-amino-6-[2-(4-methylphenyl)sulfonylhydrazinyl]pyrimidin-4-yl]-2-bromobenzohydrazide?
The InChIKey is WYLDGRJIDSDGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN7O3S/c1-11-6-8-12(9-7-11)30(28,29)26-24-17-15(20)16(21-10-22-17)23-25-18(27)13-4-2-3-5-14(13)19/h2-10,26H,20H2,1H3,(H,25,27)(H2,21,22,23,24).
What are the key properties of N'-[5-amino-6-[2-(4-methylphenyl)sulfonylhydrazinyl]pyrimidin-4-yl]-2-bromobenzohydrazide?
N'-[5-amino-6-[2-(4-methylphenyl)sulfonylhydrazinyl]pyrimidin-4-yl]-2-bromobenzohydrazide has a molecular weight of 492.36 g/mol, XLogP of 2.19, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-amino-6-[2-(4-methylphenyl)sulfonylhydrazinyl]pyrimidin-4-yl]-2-bromobenzohydrazide is sourced from PubChem (CID 19151374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).