6-(2-hydroxy-2-methylpropyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one

C11H15N3O2S — CID 162384946

IUPAC6-(2-hydroxy-2-methylpropyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCSc1ncc2c(n1)CN(CC(C)(C)O)C2=O
InChIInChI=1S/C11H15N3O2S/c1-11(2,16)6-14-5-8-7(9(14)15)4-12-10(13-8)17-3/h4,16H,5-6H2,1-3H3
InChIKeyMMVBEIWEZDUOLG-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.93
Rot. Bonds3

About 6-(2-hydroxy-2-methylpropyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one

6-(2-hydroxy-2-methylpropyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 162384946) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 6-(2-hydroxy-2-methylpropyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-(2-hydroxy-2-methylpropyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID162384946
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name6-(2-hydroxy-2-methylpropyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCSc1ncc2c(n1)CN(CC(C)(C)O)C2=O
InChIInChI=1S/C11H15N3O2S/c1-11(2,16)6-14-5-8-7(9(14)15)4-12-10(13-8)17-3/h4,16H,5-6H2,1-3H3
InChIKeyMMVBEIWEZDUOLG-UHFFFAOYSA-N
XLogP0.93
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 67821056
3-bromo-6-(2-hydroxy-2-methylpropyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 166662379
2-methylsulfanyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carboxylic acid
CID 138374174
3-(2-hydroxy-2-methylpropyl)-1-methylimidazolidine-2,4-dione
CID 83817541
4-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperazin-2-one
CID 30887321
6-[6-[[4-(2-methyl-4-pyridinyl)phenyl]methylamino]pyrimidin-4-yl]-2-methylsulfanyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-one
CID 126751926
2-[1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]propan-2-ol
CID 172893574
tert-butyl 4-[2-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl]-3-oxopiperazine-1-carboxylate
CID 170985074
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79409987
2,2-dideuterio-1-methyl-7-methylsulfanyl-3H-pyrimido[4,5-d]pyrimidin-4-one
CID 142733070
tert-butyl N-[1-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-2-yl]carbamate
CID 24928040
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-(4-ethylpiperazin-1-yl)methanone
CID 6463586

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxy-2-methylpropyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 6-(2-hydroxy-2-methylpropyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 162384946) is 6-(2-hydroxy-2-methylpropyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 6-(2-hydroxy-2-methylpropyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 6-(2-hydroxy-2-methylpropyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one is CSc1ncc2c(n1)CN(CC(C)(C)O)C2=O.
What is the InChIKey of 6-(2-hydroxy-2-methylpropyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is MMVBEIWEZDUOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-11(2,16)6-14-5-8-7(9(14)15)4-12-10(13-8)17-3/h4,16H,5-6H2,1-3H3.
What are the key properties of 6-(2-hydroxy-2-methylpropyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
6-(2-hydroxy-2-methylpropyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 253.33 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxy-2-methylpropyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 162384946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).