N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4,8,8-trioxo-6,7-dihydropyrimido[2,1-c][1,4]thiazine-2-carboxamide

C19H19FN6O5S — CID 54683241

IUPACN-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4,8,8-trioxo-6,7-dihydropyrimido[2,1-c][1,4]thiazine-2-carboxamide
SMILESCC1(C)c2nc(C(=O)NCc3ccc(F)cc3-n3cncn3)c(O)c(=O)n2CCS1(=O)=O
InChIInChI=1S/C19H19FN6O5S/c1-19(2)18-24-14(15(27)17(29)25(18)5-6-32(19,30)31)16(28)22-8-11-3-4-12(20)7-13(11)26-10-21-9-23-26/h3-4,7,9-10,27H,5-6,8H2,1-2H3,(H,22,28)
InChIKeyFFJDSCRBRCGHRB-UHFFFAOYSA-N
MW462.46 g/mol
LogP0.26
Rot. Bonds4

About N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4,8,8-trioxo-6,7-dihydropyrimido[2,1-c][1,4]thiazine-2-carboxamide

N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4,8,8-trioxo-6,7-dihydropyrimido[2,1-c][1,4]thiazine-2-carboxamide (PubChem CID 54683241) has the molecular formula C19H19FN6O5S and a molecular weight of 462.46 g/mol. Its IUPAC name is N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4,8,8-trioxo-6,7-dihydropyrimido[2,1-c][1,4]thiazine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4,8,8-trioxo-6,7-dihydropyrimido[2,1-c][1,4]thiazine-2-carboxamide
PubChem CID54683241
Molecular FormulaC19H19FN6O5S
Molecular Weight462.46 g/mol
Exact Mass462.11
IUPAC NameN-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4,8,8-trioxo-6,7-dihydropyrimido[2,1-c][1,4]thiazine-2-carboxamide
SMILESCC1(C)c2nc(C(=O)NCc3ccc(F)cc3-n3cncn3)c(O)c(=O)n2CCS1(=O)=O
InChIInChI=1S/C19H19FN6O5S/c1-19(2)18-24-14(15(27)17(29)25(18)5-6-32(19,30)31)16(28)22-8-11-3-4-12(20)7-13(11)26-10-21-9-23-26/h3-4,7,9-10,27H,5-6,8H2,1-2H3,(H,22,28)
InChIKeyFFJDSCRBRCGHRB-UHFFFAOYSA-N
XLogP0.26
TPSA149.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4,8,8-trioxo-6,7-dihydropyrimido[2,1-c][1,4]thiazine-2-carboxamide with MolForge

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Related Compounds

2-(6-Methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-N-(2-[1,2,4]triazol-1-yl-benzyl)-acetamide
CID 10141313
N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-tetrahydrofuran-3-yl-pyrimidine-4-carboxamide
CID 54751378
N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-tetrahydropyran-4-yl-pyrimidine-4-carboxamide
CID 54751389
9,9-diethyl-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679972
N-[[2-[3-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-4-fluoro-phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679975
N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679982
N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide
CID 54679983
N-[[4-fluoro-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679991
N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679994
N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxo-spiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxetane]-2-carboxamide
CID 54680885
N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1'-methylsulfonyl-4-oxo-spiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-2-carboxamide
CID 54681930
1'-(dimethylsulfamoyl)-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxo-spiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-2-carboxamide
CID 54681946

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4,8,8-trioxo-6,7-dihydropyrimido[2,1-c][1,4]thiazine-2-carboxamide?
The IUPAC name of N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4,8,8-trioxo-6,7-dihydropyrimido[2,1-c][1,4]thiazine-2-carboxamide (CID 54683241) is N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4,8,8-trioxo-6,7-dihydropyrimido[2,1-c][1,4]thiazine-2-carboxamide.
What is the SMILES notation for N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4,8,8-trioxo-6,7-dihydropyrimido[2,1-c][1,4]thiazine-2-carboxamide?
The canonical SMILES for N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4,8,8-trioxo-6,7-dihydropyrimido[2,1-c][1,4]thiazine-2-carboxamide is CC1(C)c2nc(C(=O)NCc3ccc(F)cc3-n3cncn3)c(O)c(=O)n2CCS1(=O)=O.
What is the InChIKey of N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4,8,8-trioxo-6,7-dihydropyrimido[2,1-c][1,4]thiazine-2-carboxamide?
The InChIKey is FFJDSCRBRCGHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O5S/c1-19(2)18-24-14(15(27)17(29)25(18)5-6-32(19,30)31)16(28)22-8-11-3-4-12(20)7-13(11)26-10-21-9-23-26/h3-4,7,9-10,27H,5-6,8H2,1-2H3,(H,22,28).
What are the key properties of N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4,8,8-trioxo-6,7-dihydropyrimido[2,1-c][1,4]thiazine-2-carboxamide?
N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4,8,8-trioxo-6,7-dihydropyrimido[2,1-c][1,4]thiazine-2-carboxamide has a molecular weight of 462.46 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4,8,8-trioxo-6,7-dihydropyrimido[2,1-c][1,4]thiazine-2-carboxamide is sourced from PubChem (CID 54683241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).