2-(1-benzothiophen-3-yl)-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine

C21H16F3N3S — CID 117087572

IUPAC2-(1-benzothiophen-3-yl)-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
SMILESCc1cnc(-c2csc3ccccc23)nc1NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N3S/c1-13-10-25-20(17-12-28-18-8-3-2-7-16(17)18)27-19(13)26-11-14-5-4-6-15(9-14)21(22,23)24/h2-10,12H,11H2,1H3,(H,25,26,27)
InChIKeyNJFROTDRWYOVPF-UHFFFAOYSA-N
MW399.44 g/mol
LogP6.30
Rot. Bonds4

About 2-(1-benzothiophen-3-yl)-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine

2-(1-benzothiophen-3-yl)-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine (PubChem CID 117087572) has the molecular formula C21H16F3N3S and a molecular weight of 399.44 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
PubChem CID117087572
Molecular FormulaC21H16F3N3S
Molecular Weight399.44 g/mol
Exact Mass399.10
IUPAC Name2-(1-benzothiophen-3-yl)-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
SMILESCc1cnc(-c2csc3ccccc23)nc1NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N3S/c1-13-10-25-20(17-12-28-18-8-3-2-7-16(17)18)27-19(13)26-11-14-5-4-6-15(9-14)21(22,23)24/h2-10,12H,11H2,1H3,(H,25,26,27)
InChIKeyNJFROTDRWYOVPF-UHFFFAOYSA-N
XLogP6.30
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.44
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1-benzothiophen-3-yl)-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine with MolForge

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Related Compounds

N,N-diethyl-N'-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]propane-1,3-diamine
CID 1608673
4-(5-Benzyl-3-methylbenzo[b]thiophen-2-yl)pyrimidin-2-amine
CID 24878396
2-N-(1-benzothiophen-2-ylmethyl)-2-N-methylpyrimido[4,5-d]pyrimidine-2,5,7-triamine
CID 24896805
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
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
(5,7-Diphenylpyrrolo[3,2-e]pyrimidin-4-yl)(2-thienylmethyl)amine
CID 1522493
7-(4-methylphenyl)-5-phenyl-N-(thiophen-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 1522534
N-(thiophen-2-ylmethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 3233043
N-(thiophen-2-ylmethyl)-5-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 3233382

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The IUPAC name of 2-(1-benzothiophen-3-yl)-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine (CID 117087572) is 2-(1-benzothiophen-3-yl)-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine is Cc1cnc(-c2csc3ccccc23)nc1NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The InChIKey is NJFROTDRWYOVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3S/c1-13-10-25-20(17-12-28-18-8-3-2-7-16(17)18)27-19(13)26-11-14-5-4-6-15(9-14)21(22,23)24/h2-10,12H,11H2,1H3,(H,25,26,27).
What are the key properties of 2-(1-benzothiophen-3-yl)-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
2-(1-benzothiophen-3-yl)-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine has a molecular weight of 399.44 g/mol, XLogP of 6.30, 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)-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 117087572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).