6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine

C11H10N4O2S — CID 2958578

IUPAC6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
SMILESCc1ccc(Sc2ncnc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C11H10N4O2S/c1-7-2-4-8(5-3-7)18-11-9(15(16)17)10(12)13-6-14-11/h2-6H,1H3,(H2,12,13,14)
InChIKeyYRBWRJPQZVNWLE-UHFFFAOYSA-N
MW262.29 g/mol
LogP2.43
Rot. Bonds3

About 6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine

6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine (PubChem CID 2958578) has the molecular formula C11H10N4O2S and a molecular weight of 262.29 g/mol. Its IUPAC name is 6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
PubChem CID2958578
Molecular FormulaC11H10N4O2S
Molecular Weight262.29 g/mol
Exact Mass262.05
IUPAC Name6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
SMILESCc1ccc(Sc2ncnc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C11H10N4O2S/c1-7-2-4-8(5-3-7)18-11-9(15(16)17)10(12)13-6-14-11/h2-6H,1H3,(H2,12,13,14)
InChIKeyYRBWRJPQZVNWLE-UHFFFAOYSA-N
XLogP2.43
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.43
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-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine (CID 2958578) is 6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine is Cc1ccc(Sc2ncnc(N)c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine?
The InChIKey is YRBWRJPQZVNWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2S/c1-7-2-4-8(5-3-7)18-11-9(15(16)17)10(12)13-6-14-11/h2-6H,1H3,(H2,12,13,14).
What are the key properties of 6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine?
6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine has a molecular weight of 262.29 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 2958578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).