3-[2-hydroxy-3-(propan-2-ylamino)propyl]thieno[2,3-d]pyrimidin-4-one

C12H17N3O2S — CID 43165987

IUPAC3-[2-hydroxy-3-(propan-2-ylamino)propyl]thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)NCC(O)Cn1cnc2sccc2c1=O
InChIInChI=1S/C12H17N3O2S/c1-8(2)13-5-9(16)6-15-7-14-11-10(12(15)17)3-4-18-11/h3-4,7-9,13,16H,5-6H2,1-2H3
InChIKeyKBOCFHVZVLURIJ-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.82
Rot. Bonds5

About 3-[2-hydroxy-3-(propan-2-ylamino)propyl]thieno[2,3-d]pyrimidin-4-one

3-[2-hydroxy-3-(propan-2-ylamino)propyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 43165987) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(propan-2-ylamino)propyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-hydroxy-3-(propan-2-ylamino)propyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID43165987
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name3-[2-hydroxy-3-(propan-2-ylamino)propyl]thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)NCC(O)Cn1cnc2sccc2c1=O
InChIInChI=1S/C12H17N3O2S/c1-8(2)13-5-9(16)6-15-7-14-11-10(12(15)17)3-4-18-11/h3-4,7-9,13,16H,5-6H2,1-2H3
InChIKeyKBOCFHVZVLURIJ-UHFFFAOYSA-N
XLogP0.82
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(propan-2-ylamino)propyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-hydroxy-3-(propan-2-ylamino)propyl]thieno[2,3-d]pyrimidin-4-one (CID 43165987) is 3-[2-hydroxy-3-(propan-2-ylamino)propyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-hydroxy-3-(propan-2-ylamino)propyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-hydroxy-3-(propan-2-ylamino)propyl]thieno[2,3-d]pyrimidin-4-one is CC(C)NCC(O)Cn1cnc2sccc2c1=O.
What is the InChIKey of 3-[2-hydroxy-3-(propan-2-ylamino)propyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KBOCFHVZVLURIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-8(2)13-5-9(16)6-15-7-14-11-10(12(15)17)3-4-18-11/h3-4,7-9,13,16H,5-6H2,1-2H3.
What are the key properties of 3-[2-hydroxy-3-(propan-2-ylamino)propyl]thieno[2,3-d]pyrimidin-4-one?
3-[2-hydroxy-3-(propan-2-ylamino)propyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 267.35 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(propan-2-ylamino)propyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 43165987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).