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

C20H16F3N5O2S — CID 18459934

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1nccn1-c1nc(NCCc2ccc3c(c2)OCO3)c2cc(C(F)(F)F)sc2n1
InChIInChI=1S/C20H16F3N5O2S/c1-11-24-6-7-28(11)19-26-17(13-9-16(20(21,22)23)31-18(13)27-19)25-5-4-12-2-3-14-15(8-12)30-10-29-14/h2-3,6-9H,4-5,10H2,1H3,(H,25,26,27)
InChIKeyWPOVITHRYMURRE-UHFFFAOYSA-N
MW447.44 g/mol
LogP4.59
Rot. Bonds5

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

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 18459934) has the molecular formula C20H16F3N5O2S and a molecular weight of 447.44 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID18459934
Molecular FormulaC20H16F3N5O2S
Molecular Weight447.44 g/mol
Exact Mass447.10
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1nccn1-c1nc(NCCc2ccc3c(c2)OCO3)c2cc(C(F)(F)F)sc2n1
InChIInChI=1S/C20H16F3N5O2S/c1-11-24-6-7-28(11)19-26-17(13-9-16(20(21,22)23)31-18(13)27-19)25-5-4-12-2-3-14-15(8-12)30-10-29-14/h2-3,6-9H,4-5,10H2,1H3,(H,25,26,27)
InChIKeyWPOVITHRYMURRE-UHFFFAOYSA-N
XLogP4.59
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (CID 18459934) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2-methylimidazol-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-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is Cc1nccn1-c1nc(NCCc2ccc3c(c2)OCO3)c2cc(C(F)(F)F)sc2n1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is WPOVITHRYMURRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O2S/c1-11-24-6-7-28(11)19-26-17(13-9-16(20(21,22)23)31-18(13)27-19)25-5-4-12-2-3-14-15(8-12)30-10-29-14/h2-3,6-9H,4-5,10H2,1H3,(H,25,26,27).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 447.44 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18459934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).