2-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine

C13H11ClF3N3S — CID 106194077

IUPAC2-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1cc(NCc2cc3c(s2)CCC3)nc(Cl)n1
InChIInChI=1S/C13H11ClF3N3S/c14-12-19-10(13(15,16)17)5-11(20-12)18-6-8-4-7-2-1-3-9(7)21-8/h4-5H,1-3,6H2,(H,18,19,20)
InChIKeyUQTUYEUKJXEYQA-UHFFFAOYSA-N
MW333.77 g/mol
LogP4.31
Rot. Bonds3

About 2-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine

2-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 106194077) has the molecular formula C13H11ClF3N3S and a molecular weight of 333.77 g/mol. Its IUPAC name is 2-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID106194077
Molecular FormulaC13H11ClF3N3S
Molecular Weight333.77 g/mol
Exact Mass333.03
IUPAC Name2-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1cc(NCc2cc3c(s2)CCC3)nc(Cl)n1
InChIInChI=1S/C13H11ClF3N3S/c14-12-19-10(13(15,16)17)5-11(20-12)18-6-8-4-7-2-1-3-9(7)21-8/h4-5H,1-3,6H2,(H,18,19,20)
InChIKeyUQTUYEUKJXEYQA-UHFFFAOYSA-N
XLogP4.31
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine (CID 106194077) is 2-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine is FC(F)(F)c1cc(NCc2cc3c(s2)CCC3)nc(Cl)n1.
What is the InChIKey of 2-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is UQTUYEUKJXEYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3S/c14-12-19-10(13(15,16)17)5-11(20-12)18-6-8-4-7-2-1-3-9(7)21-8/h4-5H,1-3,6H2,(H,18,19,20).
What are the key properties of 2-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine?
2-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 333.77 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 106194077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).