5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine

C13H10N6O2S — CID 87368526

IUPAC5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
SMILESNc1ncc(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIInChI=1S/C13H10N6O2S/c14-12-16-7-11(22-12)10-4-5-15-13(18-10)17-8-2-1-3-9(6-8)19(20)21/h1-7H,(H2,14,16)(H,15,17,18)
InChIKeyGYNGRTACEJPDOW-UHFFFAOYSA-N
MW314.33 g/mol
LogP2.83
Rot. Bonds4

About 5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine

5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine (PubChem CID 87368526) has the molecular formula C13H10N6O2S and a molecular weight of 314.33 g/mol. Its IUPAC name is 5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
PubChem CID87368526
Molecular FormulaC13H10N6O2S
Molecular Weight314.33 g/mol
Exact Mass314.06
IUPAC Name5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
SMILESNc1ncc(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIInChI=1S/C13H10N6O2S/c14-12-16-7-11(22-12)10-4-5-15-13(18-10)17-8-2-1-3-9(6-8)19(20)21/h1-7H,(H2,14,16)(H,15,17,18)
InChIKeyGYNGRTACEJPDOW-UHFFFAOYSA-N
XLogP2.83
TPSA119.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine (CID 87368526) is 5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine is Nc1ncc(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1.
What is the InChIKey of 5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
The InChIKey is GYNGRTACEJPDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6O2S/c14-12-16-7-11(22-12)10-4-5-15-13(18-10)17-8-2-1-3-9(6-8)19(20)21/h1-7H,(H2,14,16)(H,15,17,18).
What are the key properties of 5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine has a molecular weight of 314.33 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 87368526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).