5-bromo-N-methyl-4-(2-nitrophenyl)sulfanylpyrimidin-2-amine

C11H9BrN4O2S — CID 80884370

IUPAC5-bromo-N-methyl-4-(2-nitrophenyl)sulfanylpyrimidin-2-amine
SMILESCNc1ncc(Br)c(Sc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C11H9BrN4O2S/c1-13-11-14-6-7(12)10(15-11)19-9-5-3-2-4-8(9)16(17)18/h2-6H,1H3,(H,13,14,15)
InChIKeyFYYMXPQJIGBEPP-UHFFFAOYSA-N
MW341.19 g/mol
LogP3.34
Rot. Bonds4

About 5-bromo-N-methyl-4-(2-nitrophenyl)sulfanylpyrimidin-2-amine

5-bromo-N-methyl-4-(2-nitrophenyl)sulfanylpyrimidin-2-amine (PubChem CID 80884370) has the molecular formula C11H9BrN4O2S and a molecular weight of 341.19 g/mol. Its IUPAC name is 5-bromo-N-methyl-4-(2-nitrophenyl)sulfanylpyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-methyl-4-(2-nitrophenyl)sulfanylpyrimidin-2-amine
PubChem CID80884370
Molecular FormulaC11H9BrN4O2S
Molecular Weight341.19 g/mol
Exact Mass339.96
IUPAC Name5-bromo-N-methyl-4-(2-nitrophenyl)sulfanylpyrimidin-2-amine
SMILESCNc1ncc(Br)c(Sc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C11H9BrN4O2S/c1-13-11-14-6-7(12)10(15-11)19-9-5-3-2-4-8(9)16(17)18/h2-6H,1H3,(H,13,14,15)
InChIKeyFYYMXPQJIGBEPP-UHFFFAOYSA-N
XLogP3.34
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-(2-fluorophenyl)sulfanyl-N-methylpyrimidin-2-amine
CID 80884178
N,5-dimethyl-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine
CID 80884707
5-bromo-4-(2,5-dichlorophenyl)sulfanyl-N-methylpyrimidin-2-amine
CID 80884261
5-bromo-4-(3-bromophenyl)sulfanyl-N-methylpyrimidin-2-amine
CID 80888784
5-bromo-4-(1H-indol-2-ylsulfanyl)-N-methylpyrimidin-2-amine
CID 80891225
5-bromo-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine
CID 114073819
N-methyl-5-nitro-4-pyrimidin-4-ylsulfanylpyrimidin-2-amine
CID 114044822
N-methyl-5-nitro-4-pyridin-4-ylpyrimidin-2-amine
CID 114044551
[4-(2-nitrophenyl)sulfanylthieno[2,3-d]pyrimidin-2-yl]hydrazine
CID 103336539
5-bromo-4-(3,4-dichlorophenyl)sulfanyl-N-methylpyrimidin-2-amine
CID 80891409
5-bromo-4-(5-chloro-2-nitrophenoxy)-N-methylpyrimidin-2-amine
CID 80872739
N-methyl-5-nitro-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-amine
CID 114044807

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-4-(2-nitrophenyl)sulfanylpyrimidin-2-amine?
The IUPAC name of 5-bromo-N-methyl-4-(2-nitrophenyl)sulfanylpyrimidin-2-amine (CID 80884370) is 5-bromo-N-methyl-4-(2-nitrophenyl)sulfanylpyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-methyl-4-(2-nitrophenyl)sulfanylpyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-methyl-4-(2-nitrophenyl)sulfanylpyrimidin-2-amine is CNc1ncc(Br)c(Sc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of 5-bromo-N-methyl-4-(2-nitrophenyl)sulfanylpyrimidin-2-amine?
The InChIKey is FYYMXPQJIGBEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O2S/c1-13-11-14-6-7(12)10(15-11)19-9-5-3-2-4-8(9)16(17)18/h2-6H,1H3,(H,13,14,15).
What are the key properties of 5-bromo-N-methyl-4-(2-nitrophenyl)sulfanylpyrimidin-2-amine?
5-bromo-N-methyl-4-(2-nitrophenyl)sulfanylpyrimidin-2-amine has a molecular weight of 341.19 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-4-(2-nitrophenyl)sulfanylpyrimidin-2-amine is sourced from PubChem (CID 80884370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).