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

C15H16ClN3OS — CID 178120913

IUPAC2-[4-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]ethanol
SMILESOCCc1ccc(Nc2nc(Cl)nc3c2SCCC3)cc1
InChIInChI=1S/C15H16ClN3OS/c16-15-18-12-2-1-9-21-13(12)14(19-15)17-11-5-3-10(4-6-11)7-8-20/h3-6,20H,1-2,7-9H2,(H,17,18,19)
InChIKeyWWOYEJDNVXOIDP-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.45
Rot. Bonds4

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

2-[4-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]ethanol (PubChem CID 178120913) has the molecular formula C15H16ClN3OS and a molecular weight of 321.83 g/mol. Its IUPAC name is 2-[4-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]ethanol.

Molecular Properties

Compound Name2-[4-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]ethanol
PubChem CID178120913
Molecular FormulaC15H16ClN3OS
Molecular Weight321.83 g/mol
Exact Mass321.07
IUPAC Name2-[4-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]ethanol
SMILESOCCc1ccc(Nc2nc(Cl)nc3c2SCCC3)cc1
InChIInChI=1S/C15H16ClN3OS/c16-15-18-12-2-1-9-21-13(12)14(19-15)17-11-5-3-10(4-6-11)7-8-20/h3-6,20H,1-2,7-9H2,(H,17,18,19)
InChIKeyWWOYEJDNVXOIDP-UHFFFAOYSA-N
XLogP3.45
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]ethanol?
The IUPAC name of 2-[4-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]ethanol (CID 178120913) is 2-[4-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]ethanol.
What is the SMILES notation for 2-[4-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]ethanol?
The canonical SMILES for 2-[4-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]ethanol is OCCc1ccc(Nc2nc(Cl)nc3c2SCCC3)cc1.
What is the InChIKey of 2-[4-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]ethanol?
The InChIKey is WWOYEJDNVXOIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3OS/c16-15-18-12-2-1-9-21-13(12)14(19-15)17-11-5-3-10(4-6-11)7-8-20/h3-6,20H,1-2,7-9H2,(H,17,18,19).
What are the key properties of 2-[4-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]ethanol?
2-[4-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]ethanol has a molecular weight of 321.83 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]ethanol is sourced from PubChem (CID 178120913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).