(6R)-4-chloro-6-ethyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine

C9H12ClN3S — CID 135041434

IUPAC(6R)-4-chloro-6-ethyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine
SMILESCC[C@@H]1Cc2c(Cl)nc(SC)nc2N1
InChIInChI=1S/C9H12ClN3S/c1-3-5-4-6-7(10)12-9(14-2)13-8(6)11-5/h5H,3-4H2,1-2H3,(H,11,12,13)/t5-/m1/s1
InChIKeyJQKMZTZAPKGSSK-RXMQYKEDSA-N
MW229.74 g/mol
LogP2.60
Rot. Bonds2

About (6R)-4-chloro-6-ethyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine

(6R)-4-chloro-6-ethyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine (PubChem CID 135041434) has the molecular formula C9H12ClN3S and a molecular weight of 229.74 g/mol. Its IUPAC name is (6R)-4-chloro-6-ethyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name(6R)-4-chloro-6-ethyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine
PubChem CID135041434
Molecular FormulaC9H12ClN3S
Molecular Weight229.74 g/mol
Exact Mass229.04
IUPAC Name(6R)-4-chloro-6-ethyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine
SMILESCC[C@@H]1Cc2c(Cl)nc(SC)nc2N1
InChIInChI=1S/C9H12ClN3S/c1-3-5-4-6-7(10)12-9(14-2)13-8(6)11-5/h5H,3-4H2,1-2H3,(H,11,12,13)/t5-/m1/s1
InChIKeyJQKMZTZAPKGSSK-RXMQYKEDSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-chloro-6-ethyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of (6R)-4-chloro-6-ethyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine (CID 135041434) is (6R)-4-chloro-6-ethyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for (6R)-4-chloro-6-ethyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for (6R)-4-chloro-6-ethyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine is CC[C@@H]1Cc2c(Cl)nc(SC)nc2N1.
What is the InChIKey of (6R)-4-chloro-6-ethyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is JQKMZTZAPKGSSK-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H12ClN3S/c1-3-5-4-6-7(10)12-9(14-2)13-8(6)11-5/h5H,3-4H2,1-2H3,(H,11,12,13)/t5-/m1/s1.
What are the key properties of (6R)-4-chloro-6-ethyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine?
(6R)-4-chloro-6-ethyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 229.74 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-chloro-6-ethyl-2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 135041434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).