5-bromo-2-methylsulfonyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide

C13H10BrN5O6S — CID 35572801

IUPAC5-bromo-2-methylsulfonyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide
SMILESCS(=O)(=O)c1ncc(Br)c(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H10BrN5O6S/c1-26(24,25)13-15-6-8(14)10(16-13)12(21)18-17-11(20)7-4-2-3-5-9(7)19(22)23/h2-6H,1H3,(H,17,20)(H,18,21)
InChIKeyAOJOCWZMTVJDLF-UHFFFAOYSA-N
MW444.22 g/mol
LogP0.63
Rot. Bonds4

About 5-bromo-2-methylsulfonyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide

5-bromo-2-methylsulfonyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide (PubChem CID 35572801) has the molecular formula C13H10BrN5O6S and a molecular weight of 444.22 g/mol. Its IUPAC name is 5-bromo-2-methylsulfonyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide.

Molecular Properties

Compound Name5-bromo-2-methylsulfonyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide
PubChem CID35572801
Molecular FormulaC13H10BrN5O6S
Molecular Weight444.22 g/mol
Exact Mass442.95
IUPAC Name5-bromo-2-methylsulfonyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide
SMILESCS(=O)(=O)c1ncc(Br)c(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H10BrN5O6S/c1-26(24,25)13-15-6-8(14)10(16-13)12(21)18-17-11(20)7-4-2-3-5-9(7)19(22)23/h2-6H,1H3,(H,17,20)(H,18,21)
InChIKeyAOJOCWZMTVJDLF-UHFFFAOYSA-N
XLogP0.63
TPSA161.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.22
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-bromo-2-methylsulfonyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide 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

5-chloro-2-methylsulfanyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide
CID 35572798
N'-(2-nitrobenzoyl)pyrazine-2-carbohydrazide
CID 3127347
[(2-nitrobenzoyl)amino]urea
CID 61061190
N-(5-bromo-4-methyl-2-pyridinyl)-2-nitrobenzamide
CID 79733435
N'-(2-bromopropanoyl)-2-nitrobenzohydrazide
CID 3809128
[(2-nitrobenzoyl)amino]thiourea
CID 65216747
5-chloro-N'-(2-nitrobenzoyl)-2-propylsulfanylpyrimidine-4-carbohydrazide
CID 35572796
5-bromo-N'-(2-nitrobenzoyl)furan-2-carbohydrazide
CID 5121277
N-(2-methylsulfonylphenyl)-2-nitrobenzamide
CID 22245129
N'-tert-butyl-2-nitrobenzohydrazide
CID 15617770
5-bromo-N'-(2-nitrobenzoyl)-2-propoxybenzohydrazide
CID 17351738
N'-(4-ethoxybenzoyl)-2-nitrobenzohydrazide
CID 4948668

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methylsulfonyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide?
The IUPAC name of 5-bromo-2-methylsulfonyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide (CID 35572801) is 5-bromo-2-methylsulfonyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide.
What is the SMILES notation for 5-bromo-2-methylsulfonyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide?
The canonical SMILES for 5-bromo-2-methylsulfonyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide is CS(=O)(=O)c1ncc(Br)c(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of 5-bromo-2-methylsulfonyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide?
The InChIKey is AOJOCWZMTVJDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN5O6S/c1-26(24,25)13-15-6-8(14)10(16-13)12(21)18-17-11(20)7-4-2-3-5-9(7)19(22)23/h2-6H,1H3,(H,17,20)(H,18,21).
What are the key properties of 5-bromo-2-methylsulfonyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide?
5-bromo-2-methylsulfonyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide has a molecular weight of 444.22 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methylsulfonyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide is sourced from PubChem (CID 35572801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).