6-(4-chlorophenyl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine

C11H9ClN4O2S — CID 2822060

IUPAC6-(4-chlorophenyl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine
SMILESCNc1ncnc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H9ClN4O2S/c1-13-10-9(16(17)18)11(15-6-14-10)19-8-4-2-7(12)3-5-8/h2-6H,1H3,(H,13,14,15)
InChIKeyYMYWRDQTMJNXIP-UHFFFAOYSA-N
MW296.74 g/mol
LogP3.23
Rot. Bonds4

About 6-(4-chlorophenyl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine

6-(4-chlorophenyl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine (PubChem CID 2822060) has the molecular formula C11H9ClN4O2S and a molecular weight of 296.74 g/mol. Its IUPAC name is 6-(4-chlorophenyl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-chlorophenyl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine
PubChem CID2822060
Molecular FormulaC11H9ClN4O2S
Molecular Weight296.74 g/mol
Exact Mass296.01
IUPAC Name6-(4-chlorophenyl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine
SMILESCNc1ncnc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H9ClN4O2S/c1-13-10-9(16(17)18)11(15-6-14-10)19-8-4-2-7(12)3-5-8/h2-6H,1H3,(H,13,14,15)
InChIKeyYMYWRDQTMJNXIP-UHFFFAOYSA-N
XLogP3.23
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.74
LogP ≤ 53.23
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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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(4-chlorophenyl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine (CID 2822060) is 6-(4-chlorophenyl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(4-chlorophenyl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(4-chlorophenyl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine is CNc1ncnc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-].
What is the InChIKey of 6-(4-chlorophenyl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine?
The InChIKey is YMYWRDQTMJNXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O2S/c1-13-10-9(16(17)18)11(15-6-14-10)19-8-4-2-7(12)3-5-8/h2-6H,1H3,(H,13,14,15).
What are the key properties of 6-(4-chlorophenyl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine?
6-(4-chlorophenyl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine has a molecular weight of 296.74 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 2822060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).