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

C14H14F3N3OS — CID 2998050

IUPAC2-(4-methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one
SMILESCc1ccc(C2(C(F)(F)F)NC(=O)N3CCCN=C3S2)cc1
InChIInChI=1S/C14H14F3N3OS/c1-9-3-5-10(6-4-9)13(14(15,16)17)19-11(21)20-8-2-7-18-12(20)22-13/h3-6H,2,7-8H2,1H3,(H,19,21)
InChIKeyXUULKVHHBROFRR-UHFFFAOYSA-N
MW329.35 g/mol
LogP3.23
Rot. Bonds1

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

2-(4-methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one (PubChem CID 2998050) has the molecular formula C14H14F3N3OS and a molecular weight of 329.35 g/mol. Its IUPAC name is 2-(4-methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one
PubChem CID2998050
Molecular FormulaC14H14F3N3OS
Molecular Weight329.35 g/mol
Exact Mass329.08
IUPAC Name2-(4-methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one
SMILESCc1ccc(C2(C(F)(F)F)NC(=O)N3CCCN=C3S2)cc1
InChIInChI=1S/C14H14F3N3OS/c1-9-3-5-10(6-4-9)13(14(15,16)17)19-11(21)20-8-2-7-18-12(20)22-13/h3-6H,2,7-8H2,1H3,(H,19,21)
InChIKeyXUULKVHHBROFRR-UHFFFAOYSA-N
XLogP3.23
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one?
The IUPAC name of 2-(4-methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one (CID 2998050) is 2-(4-methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one.
What is the SMILES notation for 2-(4-methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one?
The canonical SMILES for 2-(4-methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one is Cc1ccc(C2(C(F)(F)F)NC(=O)N3CCCN=C3S2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one?
The InChIKey is XUULKVHHBROFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3OS/c1-9-3-5-10(6-4-9)13(14(15,16)17)19-11(21)20-8-2-7-18-12(20)22-13/h3-6H,2,7-8H2,1H3,(H,19,21).
What are the key properties of 2-(4-methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one?
2-(4-methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one has a molecular weight of 329.35 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one is sourced from PubChem (CID 2998050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).