3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol

C11H15N3OS — CID 5307353

IUPAC3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
SMILESCc1sc2ncnc(NCCCO)c2c1C
InChIInChI=1S/C11H15N3OS/c1-7-8(2)16-11-9(7)10(13-6-14-11)12-4-3-5-15/h6,15H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyNCMLBWIELNGYQK-UHFFFAOYSA-N
MW237.33 g/mol
LogP2.10
Rot. Bonds4

About 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol

3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol (PubChem CID 5307353) has the molecular formula C11H15N3OS and a molecular weight of 237.33 g/mol. Its IUPAC name is 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
PubChem CID5307353
Molecular FormulaC11H15N3OS
Molecular Weight237.33 g/mol
Exact Mass237.09
IUPAC Name3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
SMILESCc1sc2ncnc(NCCCO)c2c1C
InChIInChI=1S/C11H15N3OS/c1-7-8(2)16-11-9(7)10(13-6-14-11)12-4-3-5-15/h6,15H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyNCMLBWIELNGYQK-UHFFFAOYSA-N
XLogP2.10
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol?
The IUPAC name of 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol (CID 5307353) is 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol is Cc1sc2ncnc(NCCCO)c2c1C.
What is the InChIKey of 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol?
The InChIKey is NCMLBWIELNGYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS/c1-7-8(2)16-11-9(7)10(13-6-14-11)12-4-3-5-15/h6,15H,3-5H2,1-2H3,(H,12,13,14).
What are the key properties of 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol?
3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol has a molecular weight of 237.33 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol is sourced from PubChem (CID 5307353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).