6-(3-bromophenyl)sulfanyl-5-nitropyrimidin-4-amine

C10H7BrN4O2S — CID 80889307

IUPAC6-(3-bromophenyl)sulfanyl-5-nitropyrimidin-4-amine
SMILESNc1ncnc(Sc2cccc(Br)c2)c1[N+](=O)[O-]
InChIInChI=1S/C10H7BrN4O2S/c11-6-2-1-3-7(4-6)18-10-8(15(16)17)9(12)13-5-14-10/h1-5H,(H2,12,13,14)
InChIKeyKACPFYAUFGYRQN-UHFFFAOYSA-N
MW327.16 g/mol
LogP2.88
Rot. Bonds3

About 6-(3-bromophenyl)sulfanyl-5-nitropyrimidin-4-amine

6-(3-bromophenyl)sulfanyl-5-nitropyrimidin-4-amine (PubChem CID 80889307) has the molecular formula C10H7BrN4O2S and a molecular weight of 327.16 g/mol. Its IUPAC name is 6-(3-bromophenyl)sulfanyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-bromophenyl)sulfanyl-5-nitropyrimidin-4-amine
PubChem CID80889307
Molecular FormulaC10H7BrN4O2S
Molecular Weight327.16 g/mol
Exact Mass325.95
IUPAC Name6-(3-bromophenyl)sulfanyl-5-nitropyrimidin-4-amine
SMILESNc1ncnc(Sc2cccc(Br)c2)c1[N+](=O)[O-]
InChIInChI=1S/C10H7BrN4O2S/c11-6-2-1-3-7(4-6)18-10-8(15(16)17)9(12)13-5-14-10/h1-5H,(H2,12,13,14)
InChIKeyKACPFYAUFGYRQN-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'}

Analyze 6-(3-bromophenyl)sulfanyl-5-nitropyrimidin-4-amine 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-methyl-6-(3-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 80885957
3-(3-bromophenyl)sulfanyl-5-nitroaniline
CID 80889044
5-nitro-6-(1,2,4-thiadiazol-5-ylsulfanyl)pyrimidin-4-amine
CID 80894310
6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine
CID 104604941
6-(1,3-benzoxazol-2-ylsulfanyl)-5-nitropyrimidin-4-amine
CID 3564117
5-nitro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pyrimidin-4-amine
CID 112724176
5-bromo-6-(3-bromophenyl)sulfanyl-N-methylpyrimidin-4-amine
CID 114073878
5-bromo-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine
CID 114073819
6-(5-bromo-2-chlorophenoxy)-5-nitropyrimidin-4-amine
CID 80878552
1,1-dimethyl-2-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)hydrazine
CID 22528107
5-(3-bromophenyl)sulfanyl-2-nitrobenzonitrile
CID 115501636
(5-nitro-6-pyridin-4-ylsulfanylpyrimidin-4-yl)hydrazine
CID 80926659

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromophenyl)sulfanyl-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(3-bromophenyl)sulfanyl-5-nitropyrimidin-4-amine (CID 80889307) is 6-(3-bromophenyl)sulfanyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(3-bromophenyl)sulfanyl-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(3-bromophenyl)sulfanyl-5-nitropyrimidin-4-amine is Nc1ncnc(Sc2cccc(Br)c2)c1[N+](=O)[O-].
What is the InChIKey of 6-(3-bromophenyl)sulfanyl-5-nitropyrimidin-4-amine?
The InChIKey is KACPFYAUFGYRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN4O2S/c11-6-2-1-3-7(4-6)18-10-8(15(16)17)9(12)13-5-14-10/h1-5H,(H2,12,13,14).
What are the key properties of 6-(3-bromophenyl)sulfanyl-5-nitropyrimidin-4-amine?
6-(3-bromophenyl)sulfanyl-5-nitropyrimidin-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 6-(3-bromophenyl)sulfanyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 80889307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).