2-chloro-4-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]pyrimidine

C9H12ClN3S — CID 97163842

IUPAC2-chloro-4-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]pyrimidine
SMILESClc1nccc(SC[C@H]2CCNC2)n1
InChIInChI=1S/C9H12ClN3S/c10-9-12-4-2-8(13-9)14-6-7-1-3-11-5-7/h2,4,7,11H,1,3,5-6H2/t7-/m0/s1
InChIKeyUCYHCKCBJHXFCU-ZETCQYMHSA-N
MW229.74 g/mol
LogP1.83
Rot. Bonds3

About 2-chloro-4-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]pyrimidine

2-chloro-4-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]pyrimidine (PubChem CID 97163842) has the molecular formula C9H12ClN3S and a molecular weight of 229.74 g/mol. Its IUPAC name is 2-chloro-4-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]pyrimidine
PubChem CID97163842
Molecular FormulaC9H12ClN3S
Molecular Weight229.74 g/mol
Exact Mass229.04
IUPAC Name2-chloro-4-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]pyrimidine
SMILESClc1nccc(SC[C@H]2CCNC2)n1
InChIInChI=1S/C9H12ClN3S/c10-9-12-4-2-8(13-9)14-6-7-1-3-11-5-7/h2,4,7,11H,1,3,5-6H2/t7-/m0/s1
InChIKeyUCYHCKCBJHXFCU-ZETCQYMHSA-N
XLogP1.83
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.74
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(pyrrolidin-3-ylmethylsulfanyl)pyrimidine
CID 63697837
2-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]pyridine
CID 94408883
2-methylsulfanyl-4-(piperidin-4-ylmethylsulfanyl)pyrimidine;hydrochloride
CID 71643270
4-methyl-2-(pyrrolidin-3-ylmethylsulfanyl)pyrimidine
CID 62371819
3-[(2-chlorophenyl)sulfanylmethyl]pyrrolidine
CID 62370752
4-(pyrrolidin-3-ylmethylsulfanyl)pyridine;hydrochloride
CID 71303201
4-methyl-2-(piperidin-3-ylmethylsulfanyl)pyridine
CID 71639030
3-[(5-chlorothiophen-2-yl)sulfanylmethyl]pyrrolidine
CID 117033083
3-chloro-6-[[(3R)-piperidin-3-yl]methylsulfanyl]pyridazine
CID 97163686
4-chloro-6-methyl-2-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]pyrimidine
CID 97163214
5-(pyrrolidin-3-ylmethylsulfanyl)-1H-1,2,4-triazole
CID 62371632
4-(pyrrolidin-3-ylmethylsulfanylmethyl)pyridine
CID 71637133

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]pyrimidine?
The IUPAC name of 2-chloro-4-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]pyrimidine (CID 97163842) is 2-chloro-4-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]pyrimidine.
What is the SMILES notation for 2-chloro-4-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]pyrimidine?
The canonical SMILES for 2-chloro-4-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]pyrimidine is Clc1nccc(SC[C@H]2CCNC2)n1.
What is the InChIKey of 2-chloro-4-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]pyrimidine?
The InChIKey is UCYHCKCBJHXFCU-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H12ClN3S/c10-9-12-4-2-8(13-9)14-6-7-1-3-11-5-7/h2,4,7,11H,1,3,5-6H2/t7-/m0/s1.
What are the key properties of 2-chloro-4-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]pyrimidine?
2-chloro-4-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]pyrimidine has a molecular weight of 229.74 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]pyrimidine is sourced from PubChem (CID 97163842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).