4-chloro-6-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]pyrimidine

C9H12ClN3OS — CID 97164027

IUPAC4-chloro-6-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]pyrimidine
SMILESO=[S@@](C[C@H]1CCNC1)c1cc(Cl)ncn1
InChIInChI=1S/C9H12ClN3OS/c10-8-3-9(13-6-12-8)15(14)5-7-1-2-11-4-7/h3,6-7,11H,1-2,4-5H2/t7-,15-/m0/s1
InChIKeyXKEOOPJNBARLJW-ZIDLFYJRSA-N
MW245.73 g/mol
LogP0.85
Rot. Bonds3

About 4-chloro-6-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]pyrimidine

4-chloro-6-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]pyrimidine (PubChem CID 97164027) has the molecular formula C9H12ClN3OS and a molecular weight of 245.73 g/mol. Its IUPAC name is 4-chloro-6-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]pyrimidine.

Molecular Properties

Compound Name4-chloro-6-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]pyrimidine
PubChem CID97164027
Molecular FormulaC9H12ClN3OS
Molecular Weight245.73 g/mol
Exact Mass245.04
IUPAC Name4-chloro-6-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]pyrimidine
SMILESO=[S@@](C[C@H]1CCNC1)c1cc(Cl)ncn1
InChIInChI=1S/C9H12ClN3OS/c10-8-3-9(13-6-12-8)15(14)5-7-1-2-11-4-7/h3,6-7,11H,1-2,4-5H2/t7-,15-/m0/s1
InChIKeyXKEOOPJNBARLJW-ZIDLFYJRSA-N
XLogP0.85
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-chloro-6-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]pyrimidine with MolForge

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

Launch Full Analysis

Related Compounds

4-chloro-6-[(R)-[(3R)-pyrrolidin-3-yl]sulfinyl]pyrimidine
CID 97164004
2-(pyrrolidin-3-ylmethylsulfinyl)pyrazine;hydrochloride
CID 71646173
3-methyl-6-[(R)-[(3R)-pyrrolidin-3-yl]methylsulfinyl]pyridazine
CID 97162978
3-[(2-chlorophenyl)sulfinylmethyl]pyrrolidine
CID 84704216
4-methyl-2-[(S)-[(3R)-piperidin-3-yl]methylsulfinyl]pyridine
CID 97163051
4,6-dimethyl-2-(pyrrolidin-3-ylmethylsulfinyl)pyrimidine;hydrochloride
CID 71638379
2-methyl-3-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]pyrazine
CID 97162722
2-methyl-3-(pyrrolidin-3-ylmethylsulfinyl)pyrazine
CID 71638208
2-chloro-5-[[(S)-[(3R)-pyrrolidin-3-yl]methylsulfinyl]methyl]pyridine
CID 97163622
5-chloro-2-(piperidin-3-ylmethylsulfinyl)pyrimidine
CID 71640119
2-[(S)-[(3R)-piperidin-3-yl]methylsulfinyl]pyridine
CID 97166321
6-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline
CID 71636236

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]pyrimidine?
The IUPAC name of 4-chloro-6-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]pyrimidine (CID 97164027) is 4-chloro-6-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]pyrimidine.
What is the SMILES notation for 4-chloro-6-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]pyrimidine?
The canonical SMILES for 4-chloro-6-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]pyrimidine is O=[S@@](C[C@H]1CCNC1)c1cc(Cl)ncn1.
What is the InChIKey of 4-chloro-6-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]pyrimidine?
The InChIKey is XKEOOPJNBARLJW-ZIDLFYJRSA-N. The full InChI is InChI=1S/C9H12ClN3OS/c10-8-3-9(13-6-12-8)15(14)5-7-1-2-11-4-7/h3,6-7,11H,1-2,4-5H2/t7-,15-/m0/s1.
What are the key properties of 4-chloro-6-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]pyrimidine?
4-chloro-6-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]pyrimidine has a molecular weight of 245.73 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]pyrimidine is sourced from PubChem (CID 97164027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).