2-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]ethanol

C9H12ClN3OS — CID 13307217

IUPAC2-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]ethanol
SMILESOCCNc1nc(Cl)nc2c1SCCC2
InChIInChI=1S/C9H12ClN3OS/c10-9-12-6-2-1-5-15-7(6)8(13-9)11-3-4-14/h14H,1-5H2,(H,11,12,13)
InChIKeyPJIIOCXBXURAMP-UHFFFAOYSA-N
MW245.73 g/mol
LogP1.57
Rot. Bonds3

About 2-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]ethanol

2-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]ethanol (PubChem CID 13307217) has the molecular formula C9H12ClN3OS and a molecular weight of 245.73 g/mol. Its IUPAC name is 2-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]ethanol.

Molecular Properties

Compound Name2-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]ethanol
PubChem CID13307217
Molecular FormulaC9H12ClN3OS
Molecular Weight245.73 g/mol
Exact Mass245.04
IUPAC Name2-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]ethanol
SMILESOCCNc1nc(Cl)nc2c1SCCC2
InChIInChI=1S/C9H12ClN3OS/c10-9-12-6-2-1-5-15-7(6)8(13-9)11-3-4-14/h14H,1-5H2,(H,11,12,13)
InChIKeyPJIIOCXBXURAMP-UHFFFAOYSA-N
XLogP1.57
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]ethanol?
The IUPAC name of 2-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]ethanol (CID 13307217) is 2-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]ethanol.
What is the SMILES notation for 2-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]ethanol?
The canonical SMILES for 2-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]ethanol is OCCNc1nc(Cl)nc2c1SCCC2.
What is the InChIKey of 2-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]ethanol?
The InChIKey is PJIIOCXBXURAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3OS/c10-9-12-6-2-1-5-15-7(6)8(13-9)11-3-4-14/h14H,1-5H2,(H,11,12,13).
What are the key properties of 2-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]ethanol?
2-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]ethanol has a molecular weight of 245.73 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]ethanol is sourced from PubChem (CID 13307217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).