5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzamide

C11H9ClN4O2S — CID 107198513

IUPAC5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzamide
SMILESNC(=O)c1cc(N)cc(Cl)c1Sc1nccc(=O)[nH]1
InChIInChI=1S/C11H9ClN4O2S/c12-7-4-5(13)3-6(10(14)18)9(7)19-11-15-2-1-8(17)16-11/h1-4H,13H2,(H2,14,18)(H,15,16,17)
InChIKeyNAPYXEXHUZKRQC-UHFFFAOYSA-N
MW296.74 g/mol
LogP1.26
Rot. Bonds3

About 5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzamide

5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzamide (PubChem CID 107198513) has the molecular formula C11H9ClN4O2S and a molecular weight of 296.74 g/mol. Its IUPAC name is 5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzamide.

Molecular Properties

Compound Name5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzamide
PubChem CID107198513
Molecular FormulaC11H9ClN4O2S
Molecular Weight296.74 g/mol
Exact Mass296.01
IUPAC Name5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzamide
SMILESNC(=O)c1cc(N)cc(Cl)c1Sc1nccc(=O)[nH]1
InChIInChI=1S/C11H9ClN4O2S/c12-7-4-5(13)3-6(10(14)18)9(7)19-11-15-2-1-8(17)16-11/h1-4H,13H2,(H2,14,18)(H,15,16,17)
InChIKeyNAPYXEXHUZKRQC-UHFFFAOYSA-N
XLogP1.26
TPSA114.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.74
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzamide?
The IUPAC name of 5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzamide (CID 107198513) is 5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzamide.
What is the SMILES notation for 5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzamide?
The canonical SMILES for 5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzamide is NC(=O)c1cc(N)cc(Cl)c1Sc1nccc(=O)[nH]1.
What is the InChIKey of 5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzamide?
The InChIKey is NAPYXEXHUZKRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O2S/c12-7-4-5(13)3-6(10(14)18)9(7)19-11-15-2-1-8(17)16-11/h1-4H,13H2,(H2,14,18)(H,15,16,17).
What are the key properties of 5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzamide?
5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzamide has a molecular weight of 296.74 g/mol, XLogP of 1.26, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzamide is sourced from PubChem (CID 107198513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).