N-methyl-N-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethyl]pyrimidin-4-amine

C23H20F3N3OS — CID 22314010

IUPACN-methyl-N-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethyl]pyrimidin-4-amine
SMILESCc1sc2cc(OCCN(C)c3ccncn3)ccc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H20F3N3OS/c1-15-22(16-3-5-17(6-4-16)23(24,25)26)19-8-7-18(13-20(19)31-15)30-12-11-29(2)21-9-10-27-14-28-21/h3-10,13-14H,11-12H2,1-2H3
InChIKeyPVKYFHKZYNUHSB-UHFFFAOYSA-N
MW443.49 g/mol
LogP6.20
Rot. Bonds6

About N-methyl-N-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethyl]pyrimidin-4-amine

N-methyl-N-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethyl]pyrimidin-4-amine (PubChem CID 22314010) has the molecular formula C23H20F3N3OS and a molecular weight of 443.49 g/mol. Its IUPAC name is N-methyl-N-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethyl]pyrimidin-4-amine
PubChem CID22314010
Molecular FormulaC23H20F3N3OS
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC NameN-methyl-N-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethyl]pyrimidin-4-amine
SMILESCc1sc2cc(OCCN(C)c3ccncn3)ccc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H20F3N3OS/c1-15-22(16-3-5-17(6-4-16)23(24,25)26)19-8-7-18(13-20(19)31-15)30-12-11-29(2)21-9-10-27-14-28-21/h3-10,13-14H,11-12H2,1-2H3
InChIKeyPVKYFHKZYNUHSB-UHFFFAOYSA-N
XLogP6.20
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.49
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethyl]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethyl]pyrimidin-4-amine (CID 22314010) is N-methyl-N-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethyl]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethyl]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethyl]pyrimidin-4-amine is Cc1sc2cc(OCCN(C)c3ccncn3)ccc2c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-methyl-N-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethyl]pyrimidin-4-amine?
The InChIKey is PVKYFHKZYNUHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3OS/c1-15-22(16-3-5-17(6-4-16)23(24,25)26)19-8-7-18(13-20(19)31-15)30-12-11-29(2)21-9-10-27-14-28-21/h3-10,13-14H,11-12H2,1-2H3.
What are the key properties of N-methyl-N-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethyl]pyrimidin-4-amine?
N-methyl-N-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethyl]pyrimidin-4-amine has a molecular weight of 443.49 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 22314010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).