4-chloro-5-methyl-2-pyrrolidin-3-ylsulfanylpyrimidine

C9H12ClN3S — CID 71638126

IUPAC4-chloro-5-methyl-2-pyrrolidin-3-ylsulfanylpyrimidine
SMILESCc1cnc(SC2CCNC2)nc1Cl
InChIInChI=1S/C9H12ClN3S/c1-6-4-12-9(13-8(6)10)14-7-2-3-11-5-7/h4,7,11H,2-3,5H2,1H3
InChIKeyDGFBKBCWASWYFB-UHFFFAOYSA-N
MW229.74 g/mol
LogP1.89
Rot. Bonds2

About 4-chloro-5-methyl-2-pyrrolidin-3-ylsulfanylpyrimidine

4-chloro-5-methyl-2-pyrrolidin-3-ylsulfanylpyrimidine (PubChem CID 71638126) has the molecular formula C9H12ClN3S and a molecular weight of 229.74 g/mol. Its IUPAC name is 4-chloro-5-methyl-2-pyrrolidin-3-ylsulfanylpyrimidine.

Molecular Properties

Compound Name4-chloro-5-methyl-2-pyrrolidin-3-ylsulfanylpyrimidine
PubChem CID71638126
Molecular FormulaC9H12ClN3S
Molecular Weight229.74 g/mol
Exact Mass229.04
IUPAC Name4-chloro-5-methyl-2-pyrrolidin-3-ylsulfanylpyrimidine
SMILESCc1cnc(SC2CCNC2)nc1Cl
InChIInChI=1S/C9H12ClN3S/c1-6-4-12-9(13-8(6)10)14-7-2-3-11-5-7/h4,7,11H,2-3,5H2,1H3
InChIKeyDGFBKBCWASWYFB-UHFFFAOYSA-N
XLogP1.89
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.74
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-5-methyl-2-[(3S)-piperidin-3-yl]sulfanylpyrimidine
CID 97162662
4-chloro-5-methyl-2-[(3R)-piperidin-3-yl]sulfanylpyrimidine
CID 97162661
4-chloro-6-methyl-2-pyrrolidin-3-ylsulfanylpyrimidine
CID 71639266
4,6-dimethyl-2-pyrrolidin-3-ylsulfanylpyrimidine
CID 62328980
4,6-dimethyl-2-[(3S)-pyrrolidin-3-yl]sulfanylpyrimidine;hydrochloride
CID 71638426
4-chloro-5-methyl-2-[[(3R)-piperidin-3-yl]methylsulfanyl]pyrimidine
CID 97162667
tert-butyl 4-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate
CID 71303102
4-methyl-2-[(3R)-piperidin-3-yl]sulfanylpyrimidine
CID 94388352
4-methyl-2-piperidin-3-ylsulfanylpyrimidine
CID 62268752
4-chloro-5-methyl-2-[(S)-piperidin-4-ylsulfinyl]pyrimidine
CID 97162641
4-chloro-5-methyl-2-[[(2R)-piperidin-2-yl]methylsulfanyl]pyrimidine
CID 97162664
tert-butyl (3S)-3-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate
CID 71301793

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methyl-2-pyrrolidin-3-ylsulfanylpyrimidine?
The IUPAC name of 4-chloro-5-methyl-2-pyrrolidin-3-ylsulfanylpyrimidine (CID 71638126) is 4-chloro-5-methyl-2-pyrrolidin-3-ylsulfanylpyrimidine.
What is the SMILES notation for 4-chloro-5-methyl-2-pyrrolidin-3-ylsulfanylpyrimidine?
The canonical SMILES for 4-chloro-5-methyl-2-pyrrolidin-3-ylsulfanylpyrimidine is Cc1cnc(SC2CCNC2)nc1Cl.
What is the InChIKey of 4-chloro-5-methyl-2-pyrrolidin-3-ylsulfanylpyrimidine?
The InChIKey is DGFBKBCWASWYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3S/c1-6-4-12-9(13-8(6)10)14-7-2-3-11-5-7/h4,7,11H,2-3,5H2,1H3.
What are the key properties of 4-chloro-5-methyl-2-pyrrolidin-3-ylsulfanylpyrimidine?
4-chloro-5-methyl-2-pyrrolidin-3-ylsulfanylpyrimidine has a molecular weight of 229.74 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methyl-2-pyrrolidin-3-ylsulfanylpyrimidine is sourced from PubChem (CID 71638126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).