4-amino-7-benzyl-2-sulfanylidene-3,5-dihydropyrrolo[2,3-d]pyrimidin-6-one

C13H12N4OS — CID 148961154

IUPAC4-amino-7-benzyl-2-sulfanylidene-3,5-dihydropyrrolo[2,3-d]pyrimidin-6-one
SMILESNc1[nH]c(=S)nc2c1CC(=O)N2Cc1ccccc1
InChIInChI=1S/C13H12N4OS/c14-11-9-6-10(18)17(12(9)16-13(19)15-11)7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,14,15,16,19)
InChIKeyPRVOFJVTRFNHDD-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.81
Rot. Bonds2

About 4-amino-7-benzyl-2-sulfanylidene-3,5-dihydropyrrolo[2,3-d]pyrimidin-6-one

4-amino-7-benzyl-2-sulfanylidene-3,5-dihydropyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 148961154) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 4-amino-7-benzyl-2-sulfanylidene-3,5-dihydropyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-7-benzyl-2-sulfanylidene-3,5-dihydropyrrolo[2,3-d]pyrimidin-6-one
PubChem CID148961154
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name4-amino-7-benzyl-2-sulfanylidene-3,5-dihydropyrrolo[2,3-d]pyrimidin-6-one
SMILESNc1[nH]c(=S)nc2c1CC(=O)N2Cc1ccccc1
InChIInChI=1S/C13H12N4OS/c14-11-9-6-10(18)17(12(9)16-13(19)15-11)7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,14,15,16,19)
InChIKeyPRVOFJVTRFNHDD-UHFFFAOYSA-N
XLogP1.81
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-amino-7-benzyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 148880247
7-benzyl-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;ethane
CID 91284509
4-amino-7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58129977
6-amino-9-benzyl-8-methyl-1H-purine-2-thione
CID 90376874
1-benzyl-3-ethyl-1,3-diazinane-2,4,6-trione
CID 68636226
4-amino-7-[[3-(hydroxymethyl)phenyl]methyl]-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 147979907
N-[(4-amino-7-benzyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)-oxo-propyl-λ6-sulfanylidene]pentanamide
CID 160708622
4-amino-7-[(3-ethylphenyl)methyl]-2-(1H-pyrazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 159255276
1-benzyl-3-(dimethylaminomethylidene)pyrrolidine-2,5-dione
CID 6611033
1-benzyl-2-methylpyrimidine-4,6-dione
CID 58806166
1-benzyl-3,3,4,4-tetradeuteriopyrrolidine-2,5-dione
CID 171688557
4-amino-2-butyl-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58129991

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-benzyl-2-sulfanylidene-3,5-dihydropyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-7-benzyl-2-sulfanylidene-3,5-dihydropyrrolo[2,3-d]pyrimidin-6-one (CID 148961154) is 4-amino-7-benzyl-2-sulfanylidene-3,5-dihydropyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-7-benzyl-2-sulfanylidene-3,5-dihydropyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-7-benzyl-2-sulfanylidene-3,5-dihydropyrrolo[2,3-d]pyrimidin-6-one is Nc1[nH]c(=S)nc2c1CC(=O)N2Cc1ccccc1.
What is the InChIKey of 4-amino-7-benzyl-2-sulfanylidene-3,5-dihydropyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is PRVOFJVTRFNHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c14-11-9-6-10(18)17(12(9)16-13(19)15-11)7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,14,15,16,19).
What are the key properties of 4-amino-7-benzyl-2-sulfanylidene-3,5-dihydropyrrolo[2,3-d]pyrimidin-6-one?
4-amino-7-benzyl-2-sulfanylidene-3,5-dihydropyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 272.33 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-benzyl-2-sulfanylidene-3,5-dihydropyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 148961154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).