2-hydroxy-5-[(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoic acid

C15H15N3O3S — CID 20997799

IUPAC2-hydroxy-5-[(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoic acid
SMILESCSc1nc2c(c(Nc3ccc(O)c(C(=O)O)c3)n1)CCC2
InChIInChI=1S/C15H15N3O3S/c1-22-15-17-11-4-2-3-9(11)13(18-15)16-8-5-6-12(19)10(7-8)14(20)21/h5-7,19H,2-4H2,1H3,(H,20,21)(H,16,17,18)
InChIKeyKMULGRRWOWHJAU-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.83
Rot. Bonds4

About 2-hydroxy-5-[(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoic acid

2-hydroxy-5-[(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoic acid (PubChem CID 20997799) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-hydroxy-5-[(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoic acid
PubChem CID20997799
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name2-hydroxy-5-[(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoic acid
SMILESCSc1nc2c(c(Nc3ccc(O)c(C(=O)O)c3)n1)CCC2
InChIInChI=1S/C15H15N3O3S/c1-22-15-17-11-4-2-3-9(11)13(18-15)16-8-5-6-12(19)10(7-8)14(20)21/h5-7,19H,2-4H2,1H3,(H,20,21)(H,16,17,18)
InChIKeyKMULGRRWOWHJAU-UHFFFAOYSA-N
XLogP2.83
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoic acid (CID 20997799) is 2-hydroxy-5-[(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoic acid is CSc1nc2c(c(Nc3ccc(O)c(C(=O)O)c3)n1)CCC2.
What is the InChIKey of 2-hydroxy-5-[(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoic acid?
The InChIKey is KMULGRRWOWHJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-22-15-17-11-4-2-3-9(11)13(18-15)16-8-5-6-12(19)10(7-8)14(20)21/h5-7,19H,2-4H2,1H3,(H,20,21)(H,16,17,18).
What are the key properties of 2-hydroxy-5-[(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoic acid?
2-hydroxy-5-[(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoic acid has a molecular weight of 317.37 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 20997799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).