methyl 2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate

C13H17N3O3S — CID 95921087

IUPACmethyl 2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1C(C)C
InChIInChI=1S/C13H17N3O3S/c1-7(2)16-12(18)11-9(5-8(3)14-11)15-13(16)20-6-10(17)19-4/h5,7,14H,6H2,1-4H3
InChIKeyXWWRJKCQIWQLNH-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.88
Rot. Bonds4

About methyl 2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate

methyl 2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 95921087) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is methyl 2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate
PubChem CID95921087
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Namemethyl 2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1C(C)C
InChIInChI=1S/C13H17N3O3S/c1-7(2)16-12(18)11-9(5-8(3)14-11)15-13(16)20-6-10(17)19-4/h5,7,14H,6H2,1-4H3
InChIKeyXWWRJKCQIWQLNH-UHFFFAOYSA-N
XLogP1.88
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate with MolForge

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Related Compounds

2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 50927092
2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 95185285
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 51369847
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 95185667
methyl 2-[[3-(butanoylamino)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate
CID 95920359
6-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 50927767
N-(3-cyanophenyl)-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50927108
2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-tert-butylacetamide
CID 95182652
2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N,N-diethylacetamide
CID 95182484
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 51363876
2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-butylacetamide
CID 95182486
2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 95182661

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate (CID 95921087) is methyl 2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate is COC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1C(C)C.
What is the InChIKey of methyl 2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is XWWRJKCQIWQLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-7(2)16-12(18)11-9(5-8(3)14-11)15-13(16)20-6-10(17)19-4/h5,7,14H,6H2,1-4H3.
What are the key properties of methyl 2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate?
methyl 2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 295.36 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 95921087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).