2-methyl-6-pyridin-4-yl-2-(2,2,2-trifluoroethyl)-1,3-dihydrothieno[3,2-d]pyrimidin-4-one

C14H12F3N3OS — CID 66743837

IUPAC2-methyl-6-pyridin-4-yl-2-(2,2,2-trifluoroethyl)-1,3-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCC1(CC(F)(F)F)NC(=O)c2sc(-c3ccncc3)cc2N1
InChIInChI=1S/C14H12F3N3OS/c1-13(7-14(15,16)17)19-9-6-10(8-2-4-18-5-3-8)22-11(9)12(21)20-13/h2-6,19H,7H2,1H3,(H,20,21)
InChIKeyPNMGTDVFGLZVQH-UHFFFAOYSA-N
MW327.33 g/mol
LogP3.63
Rot. Bonds2

About 2-methyl-6-pyridin-4-yl-2-(2,2,2-trifluoroethyl)-1,3-dihydrothieno[3,2-d]pyrimidin-4-one

2-methyl-6-pyridin-4-yl-2-(2,2,2-trifluoroethyl)-1,3-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 66743837) has the molecular formula C14H12F3N3OS and a molecular weight of 327.33 g/mol. Its IUPAC name is 2-methyl-6-pyridin-4-yl-2-(2,2,2-trifluoroethyl)-1,3-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-methyl-6-pyridin-4-yl-2-(2,2,2-trifluoroethyl)-1,3-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID66743837
Molecular FormulaC14H12F3N3OS
Molecular Weight327.33 g/mol
Exact Mass327.07
IUPAC Name2-methyl-6-pyridin-4-yl-2-(2,2,2-trifluoroethyl)-1,3-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCC1(CC(F)(F)F)NC(=O)c2sc(-c3ccncc3)cc2N1
InChIInChI=1S/C14H12F3N3OS/c1-13(7-14(15,16)17)19-9-6-10(8-2-4-18-5-3-8)22-11(9)12(21)20-13/h2-6,19H,7H2,1H3,(H,20,21)
InChIKeyPNMGTDVFGLZVQH-UHFFFAOYSA-N
XLogP3.63
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-pyridin-4-yl-2-(2,2,2-trifluoroethyl)-1,3-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-methyl-6-pyridin-4-yl-2-(2,2,2-trifluoroethyl)-1,3-dihydrothieno[3,2-d]pyrimidin-4-one (CID 66743837) is 2-methyl-6-pyridin-4-yl-2-(2,2,2-trifluoroethyl)-1,3-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-methyl-6-pyridin-4-yl-2-(2,2,2-trifluoroethyl)-1,3-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-methyl-6-pyridin-4-yl-2-(2,2,2-trifluoroethyl)-1,3-dihydrothieno[3,2-d]pyrimidin-4-one is CC1(CC(F)(F)F)NC(=O)c2sc(-c3ccncc3)cc2N1.
What is the InChIKey of 2-methyl-6-pyridin-4-yl-2-(2,2,2-trifluoroethyl)-1,3-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is PNMGTDVFGLZVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3OS/c1-13(7-14(15,16)17)19-9-6-10(8-2-4-18-5-3-8)22-11(9)12(21)20-13/h2-6,19H,7H2,1H3,(H,20,21).
What are the key properties of 2-methyl-6-pyridin-4-yl-2-(2,2,2-trifluoroethyl)-1,3-dihydrothieno[3,2-d]pyrimidin-4-one?
2-methyl-6-pyridin-4-yl-2-(2,2,2-trifluoroethyl)-1,3-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 327.33 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-pyridin-4-yl-2-(2,2,2-trifluoroethyl)-1,3-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 66743837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).