2-chloro-4-[(S)-[(3R)-piperidin-3-yl]sulfinyl]pyrimidine

C9H12ClN3OS — CID 97163773

IUPAC2-chloro-4-[(S)-[(3R)-piperidin-3-yl]sulfinyl]pyrimidine
SMILESO=[S@](c1ccnc(Cl)n1)[C@@H]1CCCNC1
InChIInChI=1S/C9H12ClN3OS/c10-9-12-5-3-8(13-9)15(14)7-2-1-4-11-6-7/h3,5,7,11H,1-2,4,6H2/t7-,15+/m1/s1
InChIKeyJAHIGFMTPNRORZ-MLXNANBUSA-N
MW245.73 g/mol
LogP0.99
Rot. Bonds2

About 2-chloro-4-[(S)-[(3R)-piperidin-3-yl]sulfinyl]pyrimidine

2-chloro-4-[(S)-[(3R)-piperidin-3-yl]sulfinyl]pyrimidine (PubChem CID 97163773) has the molecular formula C9H12ClN3OS and a molecular weight of 245.73 g/mol. Its IUPAC name is 2-chloro-4-[(S)-[(3R)-piperidin-3-yl]sulfinyl]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-[(S)-[(3R)-piperidin-3-yl]sulfinyl]pyrimidine
PubChem CID97163773
Molecular FormulaC9H12ClN3OS
Molecular Weight245.73 g/mol
Exact Mass245.04
IUPAC Name2-chloro-4-[(S)-[(3R)-piperidin-3-yl]sulfinyl]pyrimidine
SMILESO=[S@](c1ccnc(Cl)n1)[C@@H]1CCCNC1
InChIInChI=1S/C9H12ClN3OS/c10-9-12-5-3-8(13-9)15(14)7-2-1-4-11-6-7/h3,5,7,11H,1-2,4,6H2/t7-,15+/m1/s1
InChIKeyJAHIGFMTPNRORZ-MLXNANBUSA-N
XLogP0.99
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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-piperidin-3-ylsulfinylpyridine;hydrochloride
CID 71645974
5-methyl-2-[(R)-[(3S)-piperidin-3-yl]sulfinyl]pyridine
CID 97162908
4-methyl-2-piperidin-3-ylsulfinylpyrimidine
CID 71638991
2-piperidin-3-ylsulfinylpyrazine;hydrochloride
CID 71645980
2-[(S)-[(3S)-piperidin-3-yl]sulfinyl]pyrimidine
CID 97166117
2-[(S)-[(3S)-piperidin-3-yl]sulfinyl]quinoxaline
CID 97166109
4-[(S)-[(3R)-piperidin-3-yl]sulfinyl]pyridine
CID 97166103
2-chloro-4-[(S)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]pyrimidine
CID 97163785
2-[(R)-[(3R)-piperidin-3-yl]sulfinyl]-1,3-thiazole
CID 97166120
2-chloro-4-piperidin-3-ylsulfonylpyrimidine
CID 71640194
3-chloro-6-[(S)-[(3R)-pyrrolidin-3-yl]sulfinyl]pyridazine
CID 97163648
2-[(3R)-pyrrolidin-3-yl]sulfinylpyridine;hydrochloride
CID 71645428

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(S)-[(3R)-piperidin-3-yl]sulfinyl]pyrimidine?
The IUPAC name of 2-chloro-4-[(S)-[(3R)-piperidin-3-yl]sulfinyl]pyrimidine (CID 97163773) is 2-chloro-4-[(S)-[(3R)-piperidin-3-yl]sulfinyl]pyrimidine.
What is the SMILES notation for 2-chloro-4-[(S)-[(3R)-piperidin-3-yl]sulfinyl]pyrimidine?
The canonical SMILES for 2-chloro-4-[(S)-[(3R)-piperidin-3-yl]sulfinyl]pyrimidine is O=[S@](c1ccnc(Cl)n1)[C@@H]1CCCNC1.
What is the InChIKey of 2-chloro-4-[(S)-[(3R)-piperidin-3-yl]sulfinyl]pyrimidine?
The InChIKey is JAHIGFMTPNRORZ-MLXNANBUSA-N. The full InChI is InChI=1S/C9H12ClN3OS/c10-9-12-5-3-8(13-9)15(14)7-2-1-4-11-6-7/h3,5,7,11H,1-2,4,6H2/t7-,15+/m1/s1.
What are the key properties of 2-chloro-4-[(S)-[(3R)-piperidin-3-yl]sulfinyl]pyrimidine?
2-chloro-4-[(S)-[(3R)-piperidin-3-yl]sulfinyl]pyrimidine has a molecular weight of 245.73 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(S)-[(3R)-piperidin-3-yl]sulfinyl]pyrimidine is sourced from PubChem (CID 97163773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).