N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-4-bromobenzohydrazide

C13H12BrN5O3S — CID 135496660

IUPACN'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-4-bromobenzohydrazide
SMILESNc1cc(=O)[nH]c(SCC(=O)NNC(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C13H12BrN5O3S/c14-8-3-1-7(2-4-8)12(22)19-18-11(21)6-23-13-16-9(15)5-10(20)17-13/h1-5H,6H2,(H,18,21)(H,19,22)(H3,15,16,17,20)
InChIKeyJPQXNDXXKNDUQJ-UHFFFAOYSA-N
MW398.24 g/mol
LogP0.67
Rot. Bonds4

About N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-4-bromobenzohydrazide

N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-4-bromobenzohydrazide (PubChem CID 135496660) has the molecular formula C13H12BrN5O3S and a molecular weight of 398.24 g/mol. Its IUPAC name is N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-4-bromobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-4-bromobenzohydrazide
PubChem CID135496660
Molecular FormulaC13H12BrN5O3S
Molecular Weight398.24 g/mol
Exact Mass396.98
IUPAC NameN'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-4-bromobenzohydrazide
SMILESNc1cc(=O)[nH]c(SCC(=O)NNC(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C13H12BrN5O3S/c14-8-3-1-7(2-4-8)12(22)19-18-11(21)6-23-13-16-9(15)5-10(20)17-13/h1-5H,6H2,(H,18,21)(H,19,22)(H3,15,16,17,20)
InChIKeyJPQXNDXXKNDUQJ-UHFFFAOYSA-N
XLogP0.67
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.24
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-4-bromobenzohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[2-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-4-bromobenzohydrazide
CID 135429269
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4,5,6-pentabromophenyl)acetamide
CID 135460097
4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 135496624
4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(4-methoxyphenyl)benzamide
CID 135449653
N'-[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]benzohydrazide
CID 17246584
N-(4-bromophenyl)-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 1376031
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-iodophenyl)acetamide
CID 135990099
N-[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-bromobenzamide
CID 135700742
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,3-diphenylpropyl)acetamide
CID 135625140
ethyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-oxobutanoate
CID 135450758
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-benzoyl-4-chlorophenyl)acetamide
CID 135516370
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 135498120

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-4-bromobenzohydrazide?
The IUPAC name of N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-4-bromobenzohydrazide (CID 135496660) is N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-4-bromobenzohydrazide.
What is the SMILES notation for N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-4-bromobenzohydrazide?
The canonical SMILES for N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-4-bromobenzohydrazide is Nc1cc(=O)[nH]c(SCC(=O)NNC(=O)c2ccc(Br)cc2)n1.
What is the InChIKey of N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-4-bromobenzohydrazide?
The InChIKey is JPQXNDXXKNDUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5O3S/c14-8-3-1-7(2-4-8)12(22)19-18-11(21)6-23-13-16-9(15)5-10(20)17-13/h1-5H,6H2,(H,18,21)(H,19,22)(H3,15,16,17,20).
What are the key properties of N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-4-bromobenzohydrazide?
N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-4-bromobenzohydrazide has a molecular weight of 398.24 g/mol, XLogP of 0.67, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-4-bromobenzohydrazide is sourced from PubChem (CID 135496660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).