6-methyl-3-(2-methylpropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

C17H24N4O2S — CID 51364065

IUPAC6-methyl-3-(2-methylpropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1cc2nc(SCC(=O)N3CCCC3)n(CC(C)C)c(=O)c2[nH]1
InChIInChI=1S/C17H24N4O2S/c1-11(2)9-21-16(23)15-13(8-12(3)18-15)19-17(21)24-10-14(22)20-6-4-5-7-20/h8,11,18H,4-7,9-10H2,1-3H3
InChIKeyVYKXOGDCHPEYLF-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.40
Rot. Bonds5

About 6-methyl-3-(2-methylpropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

6-methyl-3-(2-methylpropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 51364065) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 6-methyl-3-(2-methylpropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-3-(2-methylpropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID51364065
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name6-methyl-3-(2-methylpropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1cc2nc(SCC(=O)N3CCCC3)n(CC(C)C)c(=O)c2[nH]1
InChIInChI=1S/C17H24N4O2S/c1-11(2)9-21-16(23)15-13(8-12(3)18-15)19-17(21)24-10-14(22)20-6-4-5-7-20/h8,11,18H,4-7,9-10H2,1-3H3
InChIKeyVYKXOGDCHPEYLF-UHFFFAOYSA-N
XLogP2.40
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927387
2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-propylacetamide
CID 51364093
6-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 50927767
6-chloro-3-(2-methylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 7355928
2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 95921105
2-benzylsulfanyl-6-methyl-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95921099
N-butyl-N-ethyl-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927392
N-(2-chloro-6-methylphenyl)-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927433
2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 51364094
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one
CID 135549166
N-(furan-2-ylmethyl)-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927381
N-[2-(4-chlorophenyl)ethyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51364086

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(2-methylpropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-3-(2-methylpropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 51364065) is 6-methyl-3-(2-methylpropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-3-(2-methylpropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-3-(2-methylpropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is Cc1cc2nc(SCC(=O)N3CCCC3)n(CC(C)C)c(=O)c2[nH]1.
What is the InChIKey of 6-methyl-3-(2-methylpropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is VYKXOGDCHPEYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-11(2)9-21-16(23)15-13(8-12(3)18-15)19-17(21)24-10-14(22)20-6-4-5-7-20/h8,11,18H,4-7,9-10H2,1-3H3.
What are the key properties of 6-methyl-3-(2-methylpropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
6-methyl-3-(2-methylpropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 348.47 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(2-methylpropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 51364065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).