(3S)-7-ethyl-8-methyl-6-oxo-N-[[2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide

C19H20F3N3O3S — CID 97105625

IUPAC(3S)-7-ethyl-8-methyl-6-oxo-N-[[2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
SMILESCCc1c(C)nc2n(c1=O)C[C@@H](C(=O)NCc1ccccc1OC(F)(F)F)CS2
InChIInChI=1S/C19H20F3N3O3S/c1-3-14-11(2)24-18-25(17(14)27)9-13(10-29-18)16(26)23-8-12-6-4-5-7-15(12)28-19(20,21)22/h4-7,13H,3,8-10H2,1-2H3,(H,23,26)/t13-/m1/s1
InChIKeyAWLJKZZWFDXIHQ-CYBMUJFWSA-N
MW427.45 g/mol
LogP3.05
Rot. Bonds5

About (3S)-7-ethyl-8-methyl-6-oxo-N-[[2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide

(3S)-7-ethyl-8-methyl-6-oxo-N-[[2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide (PubChem CID 97105625) has the molecular formula C19H20F3N3O3S and a molecular weight of 427.45 g/mol. Its IUPAC name is (3S)-7-ethyl-8-methyl-6-oxo-N-[[2-(trifluoromethoxy)phenyl]methyl]-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-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
PubChem CID97105625
Molecular FormulaC19H20F3N3O3S
Molecular Weight427.45 g/mol
Exact Mass427.12
IUPAC Name(3S)-7-ethyl-8-methyl-6-oxo-N-[[2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
SMILESCCc1c(C)nc2n(c1=O)C[C@@H](C(=O)NCc1ccccc1OC(F)(F)F)CS2
InChIInChI=1S/C19H20F3N3O3S/c1-3-14-11(2)24-18-25(17(14)27)9-13(10-29-18)16(26)23-8-12-6-4-5-7-15(12)28-19(20,21)22/h4-7,13H,3,8-10H2,1-2H3,(H,23,26)/t13-/m1/s1
InChIKeyAWLJKZZWFDXIHQ-CYBMUJFWSA-N
XLogP3.05
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-7-ethyl-8-methyl-6-oxo-N-[[2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide with MolForge

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Related Compounds

N-[(2-Ethoxyphenyl)methyl]-1-{7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL}piperidine-3-carboxamide
CID 20893071
N-[(2-Methoxyphenyl)methyl]-1-{7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL}piperidine-4-carboxamide
CID 16012120
2-methylpropyl 6-[(E)-2-(2-methoxyphenyl)ethenyl]-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5322450
2-{6,7-dimethyl-5-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}-N-[(3-methoxyphenyl)methyl]acetamide
CID 16869128
2-(4-isopropyl-6-oxopyrimidin-1(6H)-yl)-N-(2-(trifluoromethoxy)benzyl)acetamide
CID 49675572
2-{[6-(4-fluorobenzyl)-4-oxo-3,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl}-N-(4-methoxybenzyl)acetamide
CID 135631370
2-(2-((4-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(2-methoxyphenethyl)acetamide
CID 135885953
2-(2-((4-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(4-methoxybenzyl)acetamide
CID 135885962
2-(2-((2-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(4-methoxyphenethyl)acetamide
CID 135952760
2-(2-((2-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(2-methoxybenzyl)acetamide
CID 135952776
2-(2-((2-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(3-methoxybenzyl)acetamide
CID 135952789
2-(2-((4-fluorobenzyl)thio)-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(2-methoxyphenethyl)acetamide
CID 135952810

Frequently Asked Questions

What is the IUPAC name of (3S)-7-ethyl-8-methyl-6-oxo-N-[[2-(trifluoromethoxy)phenyl]methyl]-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-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide (CID 97105625) is (3S)-7-ethyl-8-methyl-6-oxo-N-[[2-(trifluoromethoxy)phenyl]methyl]-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-(trifluoromethoxy)phenyl]methyl]-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-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide is CCc1c(C)nc2n(c1=O)C[C@@H](C(=O)NCc1ccccc1OC(F)(F)F)CS2.
What is the InChIKey of (3S)-7-ethyl-8-methyl-6-oxo-N-[[2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The InChIKey is AWLJKZZWFDXIHQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20F3N3O3S/c1-3-14-11(2)24-18-25(17(14)27)9-13(10-29-18)16(26)23-8-12-6-4-5-7-15(12)28-19(20,21)22/h4-7,13H,3,8-10H2,1-2H3,(H,23,26)/t13-/m1/s1.
What are the key properties of (3S)-7-ethyl-8-methyl-6-oxo-N-[[2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
(3S)-7-ethyl-8-methyl-6-oxo-N-[[2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide has a molecular weight of 427.45 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-ethyl-8-methyl-6-oxo-N-[[2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide is sourced from PubChem (CID 97105625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).