(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

C13H16F3N3O2S — CID 97041373

IUPAC(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
SMILESCCc1c(C)nc2n(c1=O)C[C@@H](C(=O)NCC(F)(F)F)CS2
InChIInChI=1S/C13H16F3N3O2S/c1-3-9-7(2)18-12-19(11(9)21)4-8(5-22-12)10(20)17-6-13(14,15)16/h8H,3-6H2,1-2H3,(H,17,20)/t8-/m1/s1
InChIKeyXCAXQQYACIGSOV-MRVPVSSYSA-N
MW335.35 g/mol
LogP1.51
Rot. Bonds3

About (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

(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 (PubChem CID 97041373) has the molecular formula C13H16F3N3O2S and a molecular weight of 335.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97041373
Molecular FormulaC13H16F3N3O2S
Molecular Weight335.35 g/mol
Exact Mass335.09
IUPAC Name(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
SMILESCCc1c(C)nc2n(c1=O)C[C@@H](C(=O)NCC(F)(F)F)CS2
InChIInChI=1S/C13H16F3N3O2S/c1-3-9-7(2)18-12-19(11(9)21)4-8(5-22-12)10(20)17-6-13(14,15)16/h8H,3-6H2,1-2H3,(H,17,20)/t8-/m1/s1
InChIKeyXCAXQQYACIGSOV-MRVPVSSYSA-N
XLogP1.51
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1c(C)nc2n(c1=O)C[C@@H](C(=O)NCC(F)(F)F)CS2.
What is the InChIKey of (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?
The InChIKey is XCAXQQYACIGSOV-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H16F3N3O2S/c1-3-9-7(2)18-12-19(11(9)21)4-8(5-22-12)10(20)17-6-13(14,15)16/h8H,3-6H2,1-2H3,(H,17,20)/t8-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 335.35 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97041373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).