2-(1-benzothiophen-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine

C20H14F3N3S — CID 117086028

IUPAC2-(1-benzothiophen-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
SMILESFC(F)(F)c1cccc(CNc2ccnc(-c3csc4ccccc34)n2)c1
InChIInChI=1S/C20H14F3N3S/c21-20(22,23)14-5-3-4-13(10-14)11-25-18-8-9-24-19(26-18)16-12-27-17-7-2-1-6-15(16)17/h1-10,12H,11H2,(H,24,25,26)
InChIKeyOPQUBWQOKWKRTK-UHFFFAOYSA-N
MW385.41 g/mol
LogP5.99
Rot. Bonds4

About 2-(1-benzothiophen-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine

2-(1-benzothiophen-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine (PubChem CID 117086028) has the molecular formula C20H14F3N3S and a molecular weight of 385.41 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
PubChem CID117086028
Molecular FormulaC20H14F3N3S
Molecular Weight385.41 g/mol
Exact Mass385.09
IUPAC Name2-(1-benzothiophen-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
SMILESFC(F)(F)c1cccc(CNc2ccnc(-c3csc4ccccc34)n2)c1
InChIInChI=1S/C20H14F3N3S/c21-20(22,23)14-5-3-4-13(10-14)11-25-18-8-9-24-19(26-18)16-12-27-17-7-2-1-6-15(16)17/h1-10,12H,11H2,(H,24,25,26)
InChIKeyOPQUBWQOKWKRTK-UHFFFAOYSA-N
XLogP5.99
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.41
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-Benzyl-3-methylbenzo[b]thiophen-2-yl)pyrimidin-2-amine
CID 24878396
4-[5-(1-Aminobutyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
CID 46889390
5-methyl-2-(2-propan-2-ylphenyl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
CID 60167909
6-fluoro-2-(pyrimidin-5-ylmethyl)-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine
CID 137661930
2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768812
5-fluoro-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768829
5-methyl-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768834
4-[[4-[4-(1-Benzothiophen-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile
CID 162510851
4-[[4-(2,6-Difluoro-4-thiophen-3-ylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 162510864
(5,7-Diphenylpyrrolo[3,2-e]pyrimidin-4-yl)(2-thienylmethyl)amine
CID 1522493
N-(thiophen-2-ylmethyl)-6-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 3232692
N-(thiophen-2-ylmethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 3233043

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The IUPAC name of 2-(1-benzothiophen-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine (CID 117086028) is 2-(1-benzothiophen-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine is FC(F)(F)c1cccc(CNc2ccnc(-c3csc4ccccc34)n2)c1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The InChIKey is OPQUBWQOKWKRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3S/c21-20(22,23)14-5-3-4-13(10-14)11-25-18-8-9-24-19(26-18)16-12-27-17-7-2-1-6-15(16)17/h1-10,12H,11H2,(H,24,25,26).
What are the key properties of 2-(1-benzothiophen-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
2-(1-benzothiophen-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine has a molecular weight of 385.41 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 117086028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).