2-bromo-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide

C12H11BrN4OS — CID 136931735

IUPAC2-bromo-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Br)cccc1Sc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C12H11BrN4OS/c1-6-5-9(18)17-12(16-6)19-8-4-2-3-7(13)10(8)11(14)15/h2-5H,1H3,(H3,14,15)(H,16,17,18)
InChIKeyWAKKEJOOKAGJDQ-UHFFFAOYSA-N
MW339.22 g/mol
LogP2.28
Rot. Bonds3

About 2-bromo-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide

2-bromo-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide (PubChem CID 136931735) has the molecular formula C12H11BrN4OS and a molecular weight of 339.22 g/mol. Its IUPAC name is 2-bromo-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide
PubChem CID136931735
Molecular FormulaC12H11BrN4OS
Molecular Weight339.22 g/mol
Exact Mass337.98
IUPAC Name2-bromo-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Br)cccc1Sc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C12H11BrN4OS/c1-6-5-9(18)17-12(16-6)19-8-4-2-3-7(13)10(8)11(14)15/h2-5H,1H3,(H3,14,15)(H,16,17,18)
InChIKeyWAKKEJOOKAGJDQ-UHFFFAOYSA-N
XLogP2.28
TPSA95.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-6-methylsulfanylbenzoic acid
CID 136695147
2-bromo-6-methylsulfanylbenzenecarboximidamide
CID 114884401
2-bromo-6-ethylsulfanylbenzenecarboximidamide
CID 114884380
2-bromo-6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzenecarboximidamide
CID 114884443
2-methyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanimidamide
CID 135922171
2-(2-bromophenyl)sulfanyl-6-fluorobenzenecarboximidamide
CID 79522375
2-bromo-6-(2-methylbutylsulfanyl)benzenecarboximidamide
CID 107750121
2-bromo-6-(2-methoxyethylsulfanyl)benzenecarboximidamide
CID 114884393
2-amino-6-bromobenzenecarboximidamide
CID 114883758
N-[4-hydroxy-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]phenyl]acetamide
CID 177386993
2-(5-aminoquinolin-8-yl)sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135876353
2-bromo-6-[(4-chlorophenyl)methylsulfanyl]benzenecarboximidamide
CID 114884449

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide?
The IUPAC name of 2-bromo-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide (CID 136931735) is 2-bromo-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide.
What is the SMILES notation for 2-bromo-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide?
The canonical SMILES for 2-bromo-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide is [H]/N=C(\N)c1c(Br)cccc1Sc1nc(C)cc(=O)[nH]1.
What is the InChIKey of 2-bromo-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide?
The InChIKey is WAKKEJOOKAGJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4OS/c1-6-5-9(18)17-12(16-6)19-8-4-2-3-7(13)10(8)11(14)15/h2-5H,1H3,(H3,14,15)(H,16,17,18).
What are the key properties of 2-bromo-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide?
2-bromo-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide has a molecular weight of 339.22 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide is sourced from PubChem (CID 136931735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).