7-[[3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

C13H18N4OS — CID 137046318

IUPAC7-[[3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESCSCC1CCN(Cc2c[nH]c3c(=O)[nH]cnc23)C1
InChIInChI=1S/C13H18N4OS/c1-19-7-9-2-3-17(5-9)6-10-4-14-12-11(10)15-8-16-13(12)18/h4,8-9,14H,2-3,5-7H2,1H3,(H,15,16,18)
InChIKeyUQIQETKIMAVULI-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.44
Rot. Bonds4

About 7-[[3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

7-[[3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 137046318) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 7-[[3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[[3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID137046318
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name7-[[3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESCSCC1CCN(Cc2c[nH]c3c(=O)[nH]cnc23)C1
InChIInChI=1S/C13H18N4OS/c1-19-7-9-2-3-17(5-9)6-10-4-14-12-11(10)15-8-16-13(12)18/h4,8-9,14H,2-3,5-7H2,1H3,(H,15,16,18)
InChIKeyUQIQETKIMAVULI-UHFFFAOYSA-N
XLogP1.44
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-[[3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[[3-(methylsulfanylmethyl)azetidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 24799125
7-[[2-(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135783314
7-[[(2S,4R)-2,4-bis(hydroxymethyl)azetidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135783312
7-[[(3S,4R)-3-(5-aminopentyl)-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 136600937
7-[[(3S,4S)-3-hydroxy-4-(2-phenylethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135981803
butanedioic acid;(E)-but-2-enedioic acid;7-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135964448
(3R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(methylsulfanylmethyl)pyrrolidin-3-ol;oxalic acid
CID 90135144
7-(butylaminomethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 136600944
7-[(4-ethylsulfanylbutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135981856
7-(3-hydroxypropoxymethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135408954
1-[(7-ethyl-1H-indol-3-yl)methyl]pyrrolidin-3-amine
CID 55030032
7-(aminomethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;ethanol;propane-1,2-diol
CID 143639833

Frequently Asked Questions

What is the IUPAC name of 7-[[3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[[3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 137046318) is 7-[[3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[[3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[[3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is CSCC1CCN(Cc2c[nH]c3c(=O)[nH]cnc23)C1.
What is the InChIKey of 7-[[3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is UQIQETKIMAVULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-19-7-9-2-3-17(5-9)6-10-4-14-12-11(10)15-8-16-13(12)18/h4,8-9,14H,2-3,5-7H2,1H3,(H,15,16,18).
What are the key properties of 7-[[3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
7-[[3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 278.38 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137046318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).