2-chloro-4-[(S)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]pyrimidine

C9H12ClN3OS — CID 97163785

IUPAC2-chloro-4-[(S)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]pyrimidine
SMILESO=[S@@](C[C@H]1CCCN1)c1ccnc(Cl)n1
InChIInChI=1S/C9H12ClN3OS/c10-9-12-5-3-8(13-9)15(14)6-7-2-1-4-11-7/h3,5,7,11H,1-2,4,6H2/t7-,15+/m1/s1
InChIKeyLDXQNHMEBZIWIE-MLXNANBUSA-N
MW245.73 g/mol
LogP0.99
Rot. Bonds3

About 2-chloro-4-[(S)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]pyrimidine

2-chloro-4-[(S)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]pyrimidine (PubChem CID 97163785) has the molecular formula C9H12ClN3OS and a molecular weight of 245.73 g/mol. Its IUPAC name is 2-chloro-4-[(S)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-[(S)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]pyrimidine
PubChem CID97163785
Molecular FormulaC9H12ClN3OS
Molecular Weight245.73 g/mol
Exact Mass245.04
IUPAC Name2-chloro-4-[(S)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]pyrimidine
SMILESO=[S@@](C[C@H]1CCCN1)c1ccnc(Cl)n1
InChIInChI=1S/C9H12ClN3OS/c10-9-12-5-3-8(13-9)15(14)6-7-2-1-4-11-7/h3,5,7,11H,1-2,4,6H2/t7-,15+/m1/s1
InChIKeyLDXQNHMEBZIWIE-MLXNANBUSA-N
XLogP0.99
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 ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-6-(pyrrolidin-2-ylmethylsulfinyl)pyridine
CID 71636432
2-(pyrrolidin-2-ylmethylsulfinyl)pyridine-4-carbonitrile
CID 71646106
2-bromo-6-(pyrrolidin-2-ylmethylsulfinyl)pyridine;hydrochloride
CID 71636431
2-[(R)-[(2R)-piperidin-2-yl]methylsulfinyl]pyridine
CID 97166204
2-(piperidin-2-ylmethylsulfinyl)pyridine;hydrochloride
CID 71646077
2-bromo-6-[(R)-[(2R)-piperidin-2-yl]methylsulfinyl]pyridine
CID 97178213
2-chloro-4-[(S)-[(3R)-piperidin-3-yl]sulfinyl]pyrimidine
CID 97163773
2-[(R)-[(2R)-piperidin-2-yl]methylsulfinyl]quinoxaline
CID 97166212
5-nitro-2-[(S)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]pyridine
CID 97177866
4-chloro-6-methyl-2-(pyrrolidin-2-ylmethylsulfinyl)pyrimidine
CID 71639195
N-[(2-chloropyrimidin-4-yl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine;hydrochloride
CID 71642060
6-nitro-2-[(R)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]quinoxaline
CID 97178131

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(S)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]pyrimidine?
The IUPAC name of 2-chloro-4-[(S)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]pyrimidine (CID 97163785) is 2-chloro-4-[(S)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]pyrimidine.
What is the SMILES notation for 2-chloro-4-[(S)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]pyrimidine?
The canonical SMILES for 2-chloro-4-[(S)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]pyrimidine is O=[S@@](C[C@H]1CCCN1)c1ccnc(Cl)n1.
What is the InChIKey of 2-chloro-4-[(S)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]pyrimidine?
The InChIKey is LDXQNHMEBZIWIE-MLXNANBUSA-N. The full InChI is InChI=1S/C9H12ClN3OS/c10-9-12-5-3-8(13-9)15(14)6-7-2-1-4-11-7/h3,5,7,11H,1-2,4,6H2/t7-,15+/m1/s1.
What are the key properties of 2-chloro-4-[(S)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]pyrimidine?
2-chloro-4-[(S)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]pyrimidine has a molecular weight of 245.73 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(S)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]pyrimidine is sourced from PubChem (CID 97163785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).