2-[(3-methoxyphenyl)methylamino]-3-methyl-6-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-one

C22H18F3N3O2S — CID 46944027

IUPAC2-[(3-methoxyphenyl)methylamino]-3-methyl-6-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-one
SMILESCOc1cccc(CNc2nc3cc(-c4cccc(C(F)(F)F)c4)sc3c(=O)n2C)c1
InChIInChI=1S/C22H18F3N3O2S/c1-28-20(29)19-17(27-21(28)26-12-13-5-3-8-16(9-13)30-2)11-18(31-19)14-6-4-7-15(10-14)22(23,24)25/h3-11H,12H2,1-2H3,(H,26,27)
InChIKeyWYWQOONNNSMKGA-UHFFFAOYSA-N
MW445.47 g/mol
LogP5.30
Rot. Bonds5

About 2-[(3-methoxyphenyl)methylamino]-3-methyl-6-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-one

2-[(3-methoxyphenyl)methylamino]-3-methyl-6-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 46944027) has the molecular formula C22H18F3N3O2S and a molecular weight of 445.47 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methylamino]-3-methyl-6-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methylamino]-3-methyl-6-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID46944027
Molecular FormulaC22H18F3N3O2S
Molecular Weight445.47 g/mol
Exact Mass445.11
IUPAC Name2-[(3-methoxyphenyl)methylamino]-3-methyl-6-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-one
SMILESCOc1cccc(CNc2nc3cc(-c4cccc(C(F)(F)F)c4)sc3c(=O)n2C)c1
InChIInChI=1S/C22H18F3N3O2S/c1-28-20(29)19-17(27-21(28)26-12-13-5-3-8-16(9-13)30-2)11-18(31-19)14-6-4-7-15(10-14)22(23,24)25/h3-11H,12H2,1-2H3,(H,26,27)
InChIKeyWYWQOONNNSMKGA-UHFFFAOYSA-N
XLogP5.30
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methylamino]-3-methyl-6-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-methoxyphenyl)methylamino]-3-methyl-6-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-one (CID 46944027) is 2-[(3-methoxyphenyl)methylamino]-3-methyl-6-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-methoxyphenyl)methylamino]-3-methyl-6-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-methoxyphenyl)methylamino]-3-methyl-6-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-one is COc1cccc(CNc2nc3cc(-c4cccc(C(F)(F)F)c4)sc3c(=O)n2C)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methylamino]-3-methyl-6-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is WYWQOONNNSMKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2S/c1-28-20(29)19-17(27-21(28)26-12-13-5-3-8-16(9-13)30-2)11-18(31-19)14-6-4-7-15(10-14)22(23,24)25/h3-11H,12H2,1-2H3,(H,26,27).
What are the key properties of 2-[(3-methoxyphenyl)methylamino]-3-methyl-6-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-one?
2-[(3-methoxyphenyl)methylamino]-3-methyl-6-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 445.47 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methylamino]-3-methyl-6-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 46944027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).