2-[[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C20H18F3N5OS — CID 56527229

IUPAC2-[[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCN(Cc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1)Cc1nccn1CC(F)(F)F
InChIInChI=1S/C20H18F3N5OS/c1-27(11-17-24-7-8-28(17)12-20(21,22)23)10-16-25-18(29)14-9-15(30-19(14)26-16)13-5-3-2-4-6-13/h2-9H,10-12H2,1H3,(H,25,26,29)
InChIKeyVLNSHIYKVJDTCM-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.04
Rot. Bonds6

About 2-[[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 56527229) has the molecular formula C20H18F3N5OS and a molecular weight of 433.46 g/mol. Its IUPAC name is 2-[[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID56527229
Molecular FormulaC20H18F3N5OS
Molecular Weight433.46 g/mol
Exact Mass433.12
IUPAC Name2-[[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCN(Cc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1)Cc1nccn1CC(F)(F)F
InChIInChI=1S/C20H18F3N5OS/c1-27(11-17-24-7-8-28(17)12-20(21,22)23)10-16-25-18(29)14-9-15(30-19(14)26-16)13-5-3-2-4-6-13/h2-9H,10-12H2,1H3,(H,25,26,29)
InChIKeyVLNSHIYKVJDTCM-UHFFFAOYSA-N
XLogP4.04
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 56527229) is 2-[[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is CN(Cc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1)Cc1nccn1CC(F)(F)F.
What is the InChIKey of 2-[[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is VLNSHIYKVJDTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5OS/c1-27(11-17-24-7-8-28(17)12-20(21,22)23)10-16-25-18(29)14-9-15(30-19(14)26-16)13-5-3-2-4-6-13/h2-9H,10-12H2,1H3,(H,25,26,29).
What are the key properties of 2-[[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 433.46 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 56527229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).