5-bromo-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine

C10H7BrN4O2S — CID 114073819

IUPAC5-bromo-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine
SMILESNc1ncnc(Sc2ccccc2[N+](=O)[O-])c1Br
InChIInChI=1S/C10H7BrN4O2S/c11-8-9(12)13-5-14-10(8)18-7-4-2-1-3-6(7)15(16)17/h1-5H,(H2,12,13,14)
InChIKeyQBXIKEHJJCUFRX-UHFFFAOYSA-N
MW327.16 g/mol
LogP2.88
Rot. Bonds3

About 5-bromo-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine

5-bromo-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine (PubChem CID 114073819) has the molecular formula C10H7BrN4O2S and a molecular weight of 327.16 g/mol. Its IUPAC name is 5-bromo-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine
PubChem CID114073819
Molecular FormulaC10H7BrN4O2S
Molecular Weight327.16 g/mol
Exact Mass325.95
IUPAC Name5-bromo-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine
SMILESNc1ncnc(Sc2ccccc2[N+](=O)[O-])c1Br
InChIInChI=1S/C10H7BrN4O2S/c11-8-9(12)13-5-14-10(8)18-7-4-2-1-3-6(7)15(16)17/h1-5H,(H2,12,13,14)
InChIKeyQBXIKEHJJCUFRX-UHFFFAOYSA-N
XLogP2.88
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.16
LogP ≤ 52.88
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

4-(2-nitrophenyl)sulfanylthieno[2,3-d]pyrimidine
CID 9110657
N,5-dimethyl-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine
CID 80884707
4-chloro-6-(2-nitrophenyl)sulfanyl-5-propan-2-ylpyrimidine
CID 63731231
4-fluoro-6-(2-nitrophenyl)sulfanylpyrimidine
CID 115417324
5-bromo-N-methyl-4-(2-nitrophenyl)sulfanylpyrimidin-2-amine
CID 80884370
3-chloro-4-(2-nitrophenyl)sulfanyl-1,2,5-thiadiazole
CID 43808370
(1S)-1-[3-bromo-4-(2-nitrophenyl)sulfanylphenyl]ethanamine
CID 63370338
6-(3-bromophenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 80889307
8-nitroquinazolin-4-amine
CID 119088065
3,5-bis[(2-nitrophenyl)sulfanyl]-4-phenyl-1,2,4-triazole
CID 5048863
2-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]phenol
CID 62026506
4-(4-chloro-2-nitrophenyl)sulfanyl-6-methoxypyrimidin-5-amine
CID 823157

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine?
The IUPAC name of 5-bromo-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine (CID 114073819) is 5-bromo-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine is Nc1ncnc(Sc2ccccc2[N+](=O)[O-])c1Br.
What is the InChIKey of 5-bromo-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine?
The InChIKey is QBXIKEHJJCUFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN4O2S/c11-8-9(12)13-5-14-10(8)18-7-4-2-1-3-6(7)15(16)17/h1-5H,(H2,12,13,14).
What are the key properties of 5-bromo-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine?
5-bromo-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine has a molecular weight of 327.16 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine is sourced from PubChem (CID 114073819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).