(2R)-2-phenyl-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one

C13H12F3N3OS — CID 752139

IUPAC(2R)-2-phenyl-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one
SMILESO=C1N[C@@](c2ccccc2)(C(F)(F)F)SC2=NCCCN12
InChIInChI=1S/C13H12F3N3OS/c14-13(15,16)12(9-5-2-1-3-6-9)18-10(20)19-8-4-7-17-11(19)21-12/h1-3,5-6H,4,7-8H2,(H,18,20)/t12-/m1/s1
InChIKeyHAFMOFKCLVRMAV-GFCCVEGCSA-N
MW315.32 g/mol
LogP2.92
Rot. Bonds1

About (2R)-2-phenyl-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one

(2R)-2-phenyl-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one (PubChem CID 752139) has the molecular formula C13H12F3N3OS and a molecular weight of 315.32 g/mol. Its IUPAC name is (2R)-2-phenyl-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one.

Molecular Properties

Compound Name(2R)-2-phenyl-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one
PubChem CID752139
Molecular FormulaC13H12F3N3OS
Molecular Weight315.32 g/mol
Exact Mass315.07
IUPAC Name(2R)-2-phenyl-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one
SMILESO=C1N[C@@](c2ccccc2)(C(F)(F)F)SC2=NCCCN12
InChIInChI=1S/C13H12F3N3OS/c14-13(15,16)12(9-5-2-1-3-6-9)18-10(20)19-8-4-7-17-11(19)21-12/h1-3,5-6H,4,7-8H2,(H,18,20)/t12-/m1/s1
InChIKeyHAFMOFKCLVRMAV-GFCCVEGCSA-N
XLogP2.92
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-phenyl-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one?
The IUPAC name of (2R)-2-phenyl-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one (CID 752139) is (2R)-2-phenyl-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one.
What is the SMILES notation for (2R)-2-phenyl-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one?
The canonical SMILES for (2R)-2-phenyl-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one is O=C1N[C@@](c2ccccc2)(C(F)(F)F)SC2=NCCCN12.
What is the InChIKey of (2R)-2-phenyl-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one?
The InChIKey is HAFMOFKCLVRMAV-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H12F3N3OS/c14-13(15,16)12(9-5-2-1-3-6-9)18-10(20)19-8-4-7-17-11(19)21-12/h1-3,5-6H,4,7-8H2,(H,18,20)/t12-/m1/s1.
What are the key properties of (2R)-2-phenyl-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one?
(2R)-2-phenyl-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one has a molecular weight of 315.32 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-phenyl-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one is sourced from PubChem (CID 752139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).