8-tert-butyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide

C19H19F4N3O2S — CID 90572863

IUPAC8-tert-butyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
SMILESCC(C)(C)c1cc(=O)n2c(n1)SCC(C(=O)Nc1ccc(F)c(C(F)(F)F)c1)C2
InChIInChI=1S/C19H19F4N3O2S/c1-18(2,3)14-7-15(27)26-8-10(9-29-17(26)25-14)16(28)24-11-4-5-13(20)12(6-11)19(21,22)23/h4-7,10H,8-9H2,1-3H3,(H,24,28)
InChIKeyXFOKCXDWRBPCQQ-UHFFFAOYSA-N
MW429.44 g/mol
LogP4.06
Rot. Bonds2

About 8-tert-butyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide

8-tert-butyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide (PubChem CID 90572863) has the molecular formula C19H19F4N3O2S and a molecular weight of 429.44 g/mol. Its IUPAC name is 8-tert-butyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide.

Molecular Properties

Compound Name8-tert-butyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
PubChem CID90572863
Molecular FormulaC19H19F4N3O2S
Molecular Weight429.44 g/mol
Exact Mass429.11
IUPAC Name8-tert-butyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
SMILESCC(C)(C)c1cc(=O)n2c(n1)SCC(C(=O)Nc1ccc(F)c(C(F)(F)F)c1)C2
InChIInChI=1S/C19H19F4N3O2S/c1-18(2,3)14-7-15(27)26-8-10(9-29-17(26)25-14)16(28)24-11-4-5-13(20)12(6-11)19(21,22)23/h4-7,10H,8-9H2,1-3H3,(H,24,28)
InChIKeyXFOKCXDWRBPCQQ-UHFFFAOYSA-N
XLogP4.06
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetylphenyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572816
8-tert-butyl-N-(4-methylpyrimidin-2-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572879
8-tert-butyl-6-oxo-N-pyridin-2-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572873
(3S)-8-tert-butyl-N-(5-methyl-1,3-thiazol-2-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 97041350
N-benzyl-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572748
N-(2,1,3-benzothiadiazol-4-yl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572650
8-tert-butyl-6-oxo-N-(2-oxothiolan-3-yl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572934
(3S)-8-tert-butyl-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
CID 97105504
8-tert-butyl-3-(3,5-dimethylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
CID 90572692
N-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 47081962
N-(3-chloro-4-fluorophenyl)-7-ethyl-8-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90573188
8-tert-butyl-N-ethyl-N-(2-hydroxyethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572667

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The IUPAC name of 8-tert-butyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide (CID 90572863) is 8-tert-butyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide.
What is the SMILES notation for 8-tert-butyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The canonical SMILES for 8-tert-butyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide is CC(C)(C)c1cc(=O)n2c(n1)SCC(C(=O)Nc1ccc(F)c(C(F)(F)F)c1)C2.
What is the InChIKey of 8-tert-butyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The InChIKey is XFOKCXDWRBPCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4N3O2S/c1-18(2,3)14-7-15(27)26-8-10(9-29-17(26)25-14)16(28)24-11-4-5-13(20)12(6-11)19(21,22)23/h4-7,10H,8-9H2,1-3H3,(H,24,28).
What are the key properties of 8-tert-butyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
8-tert-butyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide has a molecular weight of 429.44 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide is sourced from PubChem (CID 90572863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).