4-methoxy-2-(methoxymethyl)-5-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

C20H20F3N3O4S — CID 55855671

IUPAC4-methoxy-2-(methoxymethyl)-5-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOCc1nc(OC)c2c(C)c(C(=O)NCCOc3cccc(C(F)(F)F)c3)sc2n1
InChIInChI=1S/C20H20F3N3O4S/c1-11-15-18(29-3)25-14(10-28-2)26-19(15)31-16(11)17(27)24-7-8-30-13-6-4-5-12(9-13)20(21,22)23/h4-6,9H,7-8,10H2,1-3H3,(H,24,27)
InChIKeyJRGKKHKJUYKTNN-UHFFFAOYSA-N
MW455.46 g/mol
LogP3.98
Rot. Bonds8

About 4-methoxy-2-(methoxymethyl)-5-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

4-methoxy-2-(methoxymethyl)-5-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 55855671) has the molecular formula C20H20F3N3O4S and a molecular weight of 455.46 g/mol. Its IUPAC name is 4-methoxy-2-(methoxymethyl)-5-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-methoxy-2-(methoxymethyl)-5-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID55855671
Molecular FormulaC20H20F3N3O4S
Molecular Weight455.46 g/mol
Exact Mass455.11
IUPAC Name4-methoxy-2-(methoxymethyl)-5-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOCc1nc(OC)c2c(C)c(C(=O)NCCOc3cccc(C(F)(F)F)c3)sc2n1
InChIInChI=1S/C20H20F3N3O4S/c1-11-15-18(29-3)25-14(10-28-2)26-19(15)31-16(11)17(27)24-7-8-30-13-6-4-5-12(9-13)20(21,22)23/h4-6,9H,7-8,10H2,1-3H3,(H,24,27)
InChIKeyJRGKKHKJUYKTNN-UHFFFAOYSA-N
XLogP3.98
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(methoxymethyl)-5-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-methoxy-2-(methoxymethyl)-5-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 55855671) is 4-methoxy-2-(methoxymethyl)-5-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-methoxy-2-(methoxymethyl)-5-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-methoxy-2-(methoxymethyl)-5-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is COCc1nc(OC)c2c(C)c(C(=O)NCCOc3cccc(C(F)(F)F)c3)sc2n1.
What is the InChIKey of 4-methoxy-2-(methoxymethyl)-5-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is JRGKKHKJUYKTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O4S/c1-11-15-18(29-3)25-14(10-28-2)26-19(15)31-16(11)17(27)24-7-8-30-13-6-4-5-12(9-13)20(21,22)23/h4-6,9H,7-8,10H2,1-3H3,(H,24,27).
What are the key properties of 4-methoxy-2-(methoxymethyl)-5-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
4-methoxy-2-(methoxymethyl)-5-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 455.46 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(methoxymethyl)-5-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 55855671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).