5-[(5-bromopyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile

C8H4BrN5OS — CID 58712526

IUPAC5-[(5-bromopyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Nc2ncc(Br)cn2)s[nH]c1=O
InChIInChI=1S/C8H4BrN5OS/c9-4-2-11-8(12-3-4)13-7-5(1-10)6(15)14-16-7/h2-3H,(H,14,15)(H,11,12,13)
InChIKeyFWTGXYQNTGEMQB-UHFFFAOYSA-N
MW298.13 g/mol
LogP1.60
Rot. Bonds2

About 5-[(5-bromopyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile

5-[(5-bromopyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile (PubChem CID 58712526) has the molecular formula C8H4BrN5OS and a molecular weight of 298.13 g/mol. Its IUPAC name is 5-[(5-bromopyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(5-bromopyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile
PubChem CID58712526
Molecular FormulaC8H4BrN5OS
Molecular Weight298.13 g/mol
Exact Mass296.93
IUPAC Name5-[(5-bromopyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Nc2ncc(Br)cn2)s[nH]c1=O
InChIInChI=1S/C8H4BrN5OS/c9-4-2-11-8(12-3-4)13-7-5(1-10)6(15)14-16-7/h2-3H,(H,14,15)(H,11,12,13)
InChIKeyFWTGXYQNTGEMQB-UHFFFAOYSA-N
XLogP1.60
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.13
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(5-bromopyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromopyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[(5-bromopyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile (CID 58712526) is 5-[(5-bromopyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[(5-bromopyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[(5-bromopyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile is N#Cc1c(Nc2ncc(Br)cn2)s[nH]c1=O.
What is the InChIKey of 5-[(5-bromopyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile?
The InChIKey is FWTGXYQNTGEMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrN5OS/c9-4-2-11-8(12-3-4)13-7-5(1-10)6(15)14-16-7/h2-3H,(H,14,15)(H,11,12,13).
What are the key properties of 5-[(5-bromopyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile?
5-[(5-bromopyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile has a molecular weight of 298.13 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromopyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 58712526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).