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

C9H6ClN5OS — CID 58712512

IUPAC5-[(4-chloro-5-methylpyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESCc1cnc(Nc2s[nH]c(=O)c2C#N)nc1Cl
InChIInChI=1S/C9H6ClN5OS/c1-4-3-12-9(13-6(4)10)14-8-5(2-11)7(16)15-17-8/h3H,1H3,(H,15,16)(H,12,13,14)
InChIKeyLPRGOWUDDZTYDQ-UHFFFAOYSA-N
MW267.70 g/mol
LogP1.80
Rot. Bonds2

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

5-[(4-chloro-5-methylpyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile (PubChem CID 58712512) has the molecular formula C9H6ClN5OS and a molecular weight of 267.70 g/mol. Its IUPAC name is 5-[(4-chloro-5-methylpyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(4-chloro-5-methylpyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile
PubChem CID58712512
Molecular FormulaC9H6ClN5OS
Molecular Weight267.70 g/mol
Exact Mass267.00
IUPAC Name5-[(4-chloro-5-methylpyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESCc1cnc(Nc2s[nH]c(=O)c2C#N)nc1Cl
InChIInChI=1S/C9H6ClN5OS/c1-4-3-12-9(13-6(4)10)14-8-5(2-11)7(16)15-17-8/h3H,1H3,(H,15,16)(H,12,13,14)
InChIKeyLPRGOWUDDZTYDQ-UHFFFAOYSA-N
XLogP1.80
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.70
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(4-chloro-5-methylpyrimidin-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-[(4-chloro-5-methylpyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[(4-chloro-5-methylpyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile (CID 58712512) is 5-[(4-chloro-5-methylpyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[(4-chloro-5-methylpyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[(4-chloro-5-methylpyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile is Cc1cnc(Nc2s[nH]c(=O)c2C#N)nc1Cl.
What is the InChIKey of 5-[(4-chloro-5-methylpyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile?
The InChIKey is LPRGOWUDDZTYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN5OS/c1-4-3-12-9(13-6(4)10)14-8-5(2-11)7(16)15-17-8/h3H,1H3,(H,15,16)(H,12,13,14).
What are the key properties of 5-[(4-chloro-5-methylpyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile?
5-[(4-chloro-5-methylpyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile has a molecular weight of 267.70 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-5-methylpyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 58712512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).