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

C14H18F3N3O2S — CID 90572962

IUPAC8-tert-butyl-6-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
SMILESCC(C)(C)c1cc(=O)n2c(n1)SCC(C(=O)NCC(F)(F)F)C2
InChIInChI=1S/C14H18F3N3O2S/c1-13(2,3)9-4-10(21)20-5-8(6-23-12(20)19-9)11(22)18-7-14(15,16)17/h4,8H,5-7H2,1-3H3,(H,18,22)
InChIKeyPCIHOAHTAKMQFH-UHFFFAOYSA-N
MW349.38 g/mol
LogP1.94
Rot. Bonds2

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

8-tert-butyl-6-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide (PubChem CID 90572962) has the molecular formula C14H18F3N3O2S and a molecular weight of 349.38 g/mol. Its IUPAC name is 8-tert-butyl-6-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide.

Molecular Properties

Compound Name8-tert-butyl-6-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
PubChem CID90572962
Molecular FormulaC14H18F3N3O2S
Molecular Weight349.38 g/mol
Exact Mass349.11
IUPAC Name8-tert-butyl-6-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
SMILESCC(C)(C)c1cc(=O)n2c(n1)SCC(C(=O)NCC(F)(F)F)C2
InChIInChI=1S/C14H18F3N3O2S/c1-13(2,3)9-4-10(21)20-5-8(6-23-12(20)19-9)11(22)18-7-14(15,16)17/h4,8H,5-7H2,1-3H3,(H,18,22)
InChIKeyPCIHOAHTAKMQFH-UHFFFAOYSA-N
XLogP1.94
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-2,2,2-trifluoroethyl-(R)-6-ethyl-7-methyl-5-oxo-1-thia-4a,8-diaza-3,4-dihydro-2H,5H-naphthalene-3-carboxamide
CID 97041372
7-ethyl-8-methyl-6-oxo-N-(2,2,2-trifluoroethyl)-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 71802392
(3S)-7-ethyl-8-methyl-6-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 97041373
2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-methylpropyl)propanamide
CID 42739055
8-(tert-butyl)-N,N-dimethyl-6-oxo-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572653
8-(tert-butyl)-N,N-diethyl-6-oxo-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572654
8-(tert-butyl)-6-oxo-N,N-dipropyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572655
8-(tert-butyl)-N,N-diisopropyl-6-oxo-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572656
8-(tert-butyl)-N,N-dibutyl-6-oxo-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572657
8-(tert-butyl)-N,N-diisobutyl-6-oxo-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572658
8-(tert-butyl)-N-butyl-N-methyl-6-oxo-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572660
8-(tert-butyl)-N-butyl-N-ethyl-6-oxo-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572665

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-6-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The IUPAC name of 8-tert-butyl-6-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide (CID 90572962) is 8-tert-butyl-6-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide.
What is the SMILES notation for 8-tert-butyl-6-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The canonical SMILES for 8-tert-butyl-6-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide is CC(C)(C)c1cc(=O)n2c(n1)SCC(C(=O)NCC(F)(F)F)C2.
What is the InChIKey of 8-tert-butyl-6-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The InChIKey is PCIHOAHTAKMQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2S/c1-13(2,3)9-4-10(21)20-5-8(6-23-12(20)19-9)11(22)18-7-14(15,16)17/h4,8H,5-7H2,1-3H3,(H,18,22).
What are the key properties of 8-tert-butyl-6-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
8-tert-butyl-6-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide has a molecular weight of 349.38 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-6-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide is sourced from PubChem (CID 90572962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).