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

C13H18ClN3OS — CID 88893005

IUPAC2-[1-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]propan-2-ol
SMILESCC(C)(O)C1(Nc2nc(Cl)nc3c2SCCC3)CC1
InChIInChI=1S/C13H18ClN3OS/c1-12(2,18)13(5-6-13)17-10-9-8(4-3-7-19-9)15-11(14)16-10/h18H,3-7H2,1-2H3,(H,15,16,17)
InChIKeySTTWFDSZMYKEPF-UHFFFAOYSA-N
MW299.83 g/mol
LogP2.88
Rot. Bonds3

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

2-[1-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]propan-2-ol (PubChem CID 88893005) has the molecular formula C13H18ClN3OS and a molecular weight of 299.83 g/mol. Its IUPAC name is 2-[1-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]propan-2-ol
PubChem CID88893005
Molecular FormulaC13H18ClN3OS
Molecular Weight299.83 g/mol
Exact Mass299.09
IUPAC Name2-[1-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]propan-2-ol
SMILESCC(C)(O)C1(Nc2nc(Cl)nc3c2SCCC3)CC1
InChIInChI=1S/C13H18ClN3OS/c1-12(2,18)13(5-6-13)17-10-9-8(4-3-7-19-9)15-11(14)16-10/h18H,3-7H2,1-2H3,(H,15,16,17)
InChIKeySTTWFDSZMYKEPF-UHFFFAOYSA-N
XLogP2.88
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.83
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]propan-2-ol?
The IUPAC name of 2-[1-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]propan-2-ol (CID 88893005) is 2-[1-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]propan-2-ol.
What is the SMILES notation for 2-[1-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]propan-2-ol?
The canonical SMILES for 2-[1-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]propan-2-ol is CC(C)(O)C1(Nc2nc(Cl)nc3c2SCCC3)CC1.
What is the InChIKey of 2-[1-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]propan-2-ol?
The InChIKey is STTWFDSZMYKEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3OS/c1-12(2,18)13(5-6-13)17-10-9-8(4-3-7-19-9)15-11(14)16-10/h18H,3-7H2,1-2H3,(H,15,16,17).
What are the key properties of 2-[1-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]propan-2-ol?
2-[1-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]propan-2-ol has a molecular weight of 299.83 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chloro-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]propan-2-ol is sourced from PubChem (CID 88893005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).