2-(4,4,4-trifluorobutoxymethyl)thieno[2,3-d]pyrimidin-4-amine

C11H12F3N3OS — CID 82791715

IUPAC2-(4,4,4-trifluorobutoxymethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESNc1nc(COCCCC(F)(F)F)nc2sccc12
InChIInChI=1S/C11H12F3N3OS/c12-11(13,14)3-1-4-18-6-8-16-9(15)7-2-5-19-10(7)17-8/h2,5H,1,3-4,6H2,(H2,15,16,17)
InChIKeyCKMJEZPCKVFKNY-UHFFFAOYSA-N
MW291.30 g/mol
LogP3.13
Rot. Bonds5

About 2-(4,4,4-trifluorobutoxymethyl)thieno[2,3-d]pyrimidin-4-amine

2-(4,4,4-trifluorobutoxymethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 82791715) has the molecular formula C11H12F3N3OS and a molecular weight of 291.30 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutoxymethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutoxymethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID82791715
Molecular FormulaC11H12F3N3OS
Molecular Weight291.30 g/mol
Exact Mass291.07
IUPAC Name2-(4,4,4-trifluorobutoxymethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESNc1nc(COCCCC(F)(F)F)nc2sccc12
InChIInChI=1S/C11H12F3N3OS/c12-11(13,14)3-1-4-18-6-8-16-9(15)7-2-5-19-10(7)17-8/h2,5H,1,3-4,6H2,(H2,15,16,17)
InChIKeyCKMJEZPCKVFKNY-UHFFFAOYSA-N
XLogP3.13
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 53.13
H-Bond Donors ≤ 51
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 2-(4,4,4-trifluorobutoxymethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-(4,4,4-trifluorobutoxymethyl)thieno[2,3-d]pyrimidin-4-amine (CID 82791715) is 2-(4,4,4-trifluorobutoxymethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-(4,4,4-trifluorobutoxymethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-(4,4,4-trifluorobutoxymethyl)thieno[2,3-d]pyrimidin-4-amine is Nc1nc(COCCCC(F)(F)F)nc2sccc12.
What is the InChIKey of 2-(4,4,4-trifluorobutoxymethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is CKMJEZPCKVFKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3OS/c12-11(13,14)3-1-4-18-6-8-16-9(15)7-2-5-19-10(7)17-8/h2,5H,1,3-4,6H2,(H2,15,16,17).
What are the key properties of 2-(4,4,4-trifluorobutoxymethyl)thieno[2,3-d]pyrimidin-4-amine?
2-(4,4,4-trifluorobutoxymethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 291.30 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutoxymethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 82791715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).