N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine

C18H13F3N6O2S — CID 18459979

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cc2c(NCCc3ccc4c(c3)OCO4)nc(-n3cncn3)nc2s1
InChIInChI=1S/C18H13F3N6O2S/c19-18(20,21)14-6-11-15(25-17(26-16(11)30-14)27-8-22-7-24-27)23-4-3-10-1-2-12-13(5-10)29-9-28-12/h1-2,5-8H,3-4,9H2,(H,23,25,26)
InChIKeyPRLFILQYZAENTJ-UHFFFAOYSA-N
MW434.40 g/mol
LogP3.67
Rot. Bonds5

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 18459979) has the molecular formula C18H13F3N6O2S and a molecular weight of 434.40 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID18459979
Molecular FormulaC18H13F3N6O2S
Molecular Weight434.40 g/mol
Exact Mass434.08
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cc2c(NCCc3ccc4c(c3)OCO4)nc(-n3cncn3)nc2s1
InChIInChI=1S/C18H13F3N6O2S/c19-18(20,21)14-6-11-15(25-17(26-16(11)30-14)27-8-22-7-24-27)23-4-3-10-1-2-12-13(5-10)29-9-28-12/h1-2,5-8H,3-4,9H2,(H,23,25,26)
InChIKeyPRLFILQYZAENTJ-UHFFFAOYSA-N
XLogP3.67
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (CID 18459979) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is FC(F)(F)c1cc2c(NCCc3ccc4c(c3)OCO4)nc(-n3cncn3)nc2s1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is PRLFILQYZAENTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O2S/c19-18(20,21)14-6-11-15(25-17(26-16(11)30-14)27-8-22-7-24-27)23-4-3-10-1-2-12-13(5-10)29-9-28-12/h1-2,5-8H,3-4,9H2,(H,23,25,26).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 434.40 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18459979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).