[1-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol

C12H16ClN3OS — CID 175599967

IUPAC[1-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol
SMILESOCC1(Nc2nc(Cl)nc3c2SCCC3)CCC1
InChIInChI=1S/C12H16ClN3OS/c13-11-14-8-3-1-6-18-9(8)10(15-11)16-12(7-17)4-2-5-12/h17H,1-7H2,(H,14,15,16)
InChIKeyCESZRFZFRWOXGD-UHFFFAOYSA-N
MW285.80 g/mol
LogP2.50
Rot. Bonds3

About [1-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol

[1-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol (PubChem CID 175599967) has the molecular formula C12H16ClN3OS and a molecular weight of 285.80 g/mol. Its IUPAC name is [1-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol.

Molecular Properties

Compound Name[1-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol
PubChem CID175599967
Molecular FormulaC12H16ClN3OS
Molecular Weight285.80 g/mol
Exact Mass285.07
IUPAC Name[1-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol
SMILESOCC1(Nc2nc(Cl)nc3c2SCCC3)CCC1
InChIInChI=1S/C12H16ClN3OS/c13-11-14-8-3-1-6-18-9(8)10(15-11)16-12(7-17)4-2-5-12/h17H,1-7H2,(H,14,15,16)
InChIKeyCESZRFZFRWOXGD-UHFFFAOYSA-N
XLogP2.50
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol?
The IUPAC name of [1-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol (CID 175599967) is [1-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol.
What is the SMILES notation for [1-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol?
The canonical SMILES for [1-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol is OCC1(Nc2nc(Cl)nc3c2SCCC3)CCC1.
What is the InChIKey of [1-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol?
The InChIKey is CESZRFZFRWOXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3OS/c13-11-14-8-3-1-6-18-9(8)10(15-11)16-12(7-17)4-2-5-12/h17H,1-7H2,(H,14,15,16).
What are the key properties of [1-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol?
[1-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol has a molecular weight of 285.80 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol is sourced from PubChem (CID 175599967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).