4-(2-methylsulfanylphenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one

C13H13N3OS — CID 3563795

IUPAC4-(2-methylsulfanylphenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one
SMILESCSc1ccccc1-c1[nH]c(=O)nc2c1CCN2
InChIInChI=1S/C13H13N3OS/c1-18-10-5-3-2-4-8(10)11-9-6-7-14-12(9)16-13(17)15-11/h2-5H,6-7H2,1H3,(H2,14,15,16,17)
InChIKeyJAXQUNJOABMYDY-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.13
Rot. Bonds2

About 4-(2-methylsulfanylphenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one

4-(2-methylsulfanylphenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 3563795) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 4-(2-methylsulfanylphenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-(2-methylsulfanylphenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one
PubChem CID3563795
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name4-(2-methylsulfanylphenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one
SMILESCSc1ccccc1-c1[nH]c(=O)nc2c1CCN2
InChIInChI=1S/C13H13N3OS/c1-18-10-5-3-2-4-8(10)11-9-6-7-14-12(9)16-13(17)15-11/h2-5H,6-7H2,1H3,(H2,14,15,16,17)
InChIKeyJAXQUNJOABMYDY-UHFFFAOYSA-N
XLogP2.13
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-bromophenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one
CID 4540023
4-(5-methylthiophen-2-yl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one
CID 3669164
4-[3-(dimethylamino)phenyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one
CID 3585379
4-tert-butyl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one
CID 3930641
4-(2-methylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one
CID 5104721
2-methylsulfanyl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-4-one
CID 137197405
2-[2-(2-methylsulfanylphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 59722843
4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
CID 4263937
1-(2-fluorophenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5095792
1-(2-bromophenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3664992
2-(2-methylsulfanylphenyl)benzonitrile
CID 56776794
1-methylsulfanyl-6,7-dihydro-5H-naphtho[3,2-d][3]benzazepine-8,13-dione
CID 102174341

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylphenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 4-(2-methylsulfanylphenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one (CID 3563795) is 4-(2-methylsulfanylphenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 4-(2-methylsulfanylphenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 4-(2-methylsulfanylphenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one is CSc1ccccc1-c1[nH]c(=O)nc2c1CCN2.
What is the InChIKey of 4-(2-methylsulfanylphenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is JAXQUNJOABMYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-18-10-5-3-2-4-8(10)11-9-6-7-14-12(9)16-13(17)15-11/h2-5H,6-7H2,1H3,(H2,14,15,16,17).
What are the key properties of 4-(2-methylsulfanylphenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one?
4-(2-methylsulfanylphenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 259.33 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylphenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 3563795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).