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

C14H14F3N3OS — CID 752142

IUPAC(2R)-2-(4-methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one
SMILESCc1ccc([C@@]2(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)/t13-/m1/s1
InChIKeyXUULKVHHBROFRR-CYBMUJFWSA-N
MW329.35 g/mol
LogP3.23
Rot. Bonds1

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

(2R)-2-(4-methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one (PubChem CID 752142) has the molecular formula C14H14F3N3OS and a molecular weight of 329.35 g/mol. Its IUPAC name is (2R)-2-(4-methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one.

Molecular Properties

Compound Name(2R)-2-(4-methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one
PubChem CID752142
Molecular FormulaC14H14F3N3OS
Molecular Weight329.35 g/mol
Exact Mass329.08
IUPAC Name(2R)-2-(4-methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one
SMILESCc1ccc([C@@]2(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)/t13-/m1/s1
InChIKeyXUULKVHHBROFRR-CYBMUJFWSA-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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Related Compounds

2-Phenyl-2-(trifluoromethyl)-2,3,6,7,8,9-hexahydro-4H-[1,3,5]thiadiazino[3,2-a]azepin-4-one
CID 2997744
2-phenyl-2-(trifluoromethyl)-2,3,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4(6H)-one
CID 2999735
2-(4-methylphenyl)-2-(trifluoromethyl)-2,3,6,7-tetrahydro-4H-imidazo[2,1-b][1,3,5]thiadiazin-4-one
CID 3243678
2-(4-Methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one
CID 2998050
(6R)-6-(p-tolyl)-6-(trifluoromethyl)-7-thia-1,3a,5-triaza-2,3,5,6-tetrahydro-4H-inden-4-one
CID 752145
ethene;[(3E,4Z)-3-ethylidene-6-(methylcarbamoylamino)hepta-1,4-dien-2-yl] N'-[(2-fluorophenyl)methyl]-N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamimidothioate
CID 143508758
6-Ethylsulfanyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
CID 176624894
(2R)-2-phenyl-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one
CID 752139
(2S)-2-phenyl-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one
CID 752140
(2S)-2-(4-methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one
CID 752144
(2S)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]thiadiazin-4-one
CID 752146
(2R)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]thiadiazino[3,2-a]azepin-4-one
CID 833027

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one?
The IUPAC name of (2R)-2-(4-methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one (CID 752142) is (2R)-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 (2R)-2-(4-methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one?
The canonical SMILES for (2R)-2-(4-methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one is Cc1ccc([C@@]2(C(F)(F)F)NC(=O)N3CCCN=C3S2)cc1.
What is the InChIKey of (2R)-2-(4-methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one?
The InChIKey is XUULKVHHBROFRR-CYBMUJFWSA-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)/t13-/m1/s1.
What are the key properties of (2R)-2-(4-methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one?
(2R)-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 (2R)-2-(4-methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one is sourced from PubChem (CID 752142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).