2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanyl)aniline

C13H13N3S — CID 55121366

IUPAC2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanyl)aniline
SMILESNc1ccccc1Sc1ncnc2c1CCC2
InChIInChI=1S/C13H13N3S/c14-10-5-1-2-7-12(10)17-13-9-4-3-6-11(9)15-8-16-13/h1-2,5,7-8H,3-4,6,14H2
InChIKeyQMRAXIOLIDBCJE-UHFFFAOYSA-N
MW243.34 g/mol
LogP2.70
Rot. Bonds2

About 2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanyl)aniline

2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanyl)aniline (PubChem CID 55121366) has the molecular formula C13H13N3S and a molecular weight of 243.34 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanyl)aniline.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanyl)aniline
PubChem CID55121366
Molecular FormulaC13H13N3S
Molecular Weight243.34 g/mol
Exact Mass243.08
IUPAC Name2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanyl)aniline
SMILESNc1ccccc1Sc1ncnc2c1CCC2
InChIInChI=1S/C13H13N3S/c14-10-5-1-2-7-12(10)17-13-9-4-3-6-11(9)15-8-16-13/h1-2,5,7-8H,3-4,6,14H2
InChIKeyQMRAXIOLIDBCJE-UHFFFAOYSA-N
XLogP2.70
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanyl)aniline?
The IUPAC name of 2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanyl)aniline (CID 55121366) is 2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanyl)aniline.
What is the SMILES notation for 2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanyl)aniline?
The canonical SMILES for 2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanyl)aniline is Nc1ccccc1Sc1ncnc2c1CCC2.
What is the InChIKey of 2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanyl)aniline?
The InChIKey is QMRAXIOLIDBCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S/c14-10-5-1-2-7-12(10)17-13-9-4-3-6-11(9)15-8-16-13/h1-2,5,7-8H,3-4,6,14H2.
What are the key properties of 2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanyl)aniline?
2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanyl)aniline has a molecular weight of 243.34 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanyl)aniline is sourced from PubChem (CID 55121366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).