N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4,7,7-trioxo-6,8-dihydropyrimido[2,1-d][1,2,5]thiadiazine-2-carboxamide

C16H17FN4O5S — CID 54684213

IUPACN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4,7,7-trioxo-6,8-dihydropyrimido[2,1-d][1,2,5]thiadiazine-2-carboxamide
SMILESCC1(C)NS(=O)(=O)Cn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
InChIInChI=1S/C16H17FN4O5S/c1-16(2)15-19-11(12(22)14(24)21(15)8-27(25,26)20-16)13(23)18-7-9-3-5-10(17)6-4-9/h3-6,20,22H,7-8H2,1-2H3,(H,18,23)
InChIKeyGCUBYHZIHVJKSE-UHFFFAOYSA-N
MW396.40 g/mol
LogP0.14
Rot. Bonds3

About N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4,7,7-trioxo-6,8-dihydropyrimido[2,1-d][1,2,5]thiadiazine-2-carboxamide

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4,7,7-trioxo-6,8-dihydropyrimido[2,1-d][1,2,5]thiadiazine-2-carboxamide (PubChem CID 54684213) has the molecular formula C16H17FN4O5S and a molecular weight of 396.40 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4,7,7-trioxo-6,8-dihydropyrimido[2,1-d][1,2,5]thiadiazine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4,7,7-trioxo-6,8-dihydropyrimido[2,1-d][1,2,5]thiadiazine-2-carboxamide
PubChem CID54684213
Molecular FormulaC16H17FN4O5S
Molecular Weight396.40 g/mol
Exact Mass396.09
IUPAC NameN-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4,7,7-trioxo-6,8-dihydropyrimido[2,1-d][1,2,5]thiadiazine-2-carboxamide
SMILESCC1(C)NS(=O)(=O)Cn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
InChIInChI=1S/C16H17FN4O5S/c1-16(2)15-19-11(12(22)14(24)21(15)8-27(25,26)20-16)13(23)18-7-9-3-5-10(17)6-4-9/h3-6,20,22H,7-8H2,1-2H3,(H,18,23)
InChIKeyGCUBYHZIHVJKSE-UHFFFAOYSA-N
XLogP0.14
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4,7,7-trioxo-6,8-dihydropyrimido[2,1-d][1,2,5]thiadiazine-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4,7,7-trioxo-6,8-dihydropyrimido[2,1-d][1,2,5]thiadiazine-2-carboxamide (CID 54684213) is N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4,7,7-trioxo-6,8-dihydropyrimido[2,1-d][1,2,5]thiadiazine-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4,7,7-trioxo-6,8-dihydropyrimido[2,1-d][1,2,5]thiadiazine-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4,7,7-trioxo-6,8-dihydropyrimido[2,1-d][1,2,5]thiadiazine-2-carboxamide is CC1(C)NS(=O)(=O)Cn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4,7,7-trioxo-6,8-dihydropyrimido[2,1-d][1,2,5]thiadiazine-2-carboxamide?
The InChIKey is GCUBYHZIHVJKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O5S/c1-16(2)15-19-11(12(22)14(24)21(15)8-27(25,26)20-16)13(23)18-7-9-3-5-10(17)6-4-9/h3-6,20,22H,7-8H2,1-2H3,(H,18,23).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4,7,7-trioxo-6,8-dihydropyrimido[2,1-d][1,2,5]thiadiazine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4,7,7-trioxo-6,8-dihydropyrimido[2,1-d][1,2,5]thiadiazine-2-carboxamide has a molecular weight of 396.40 g/mol, XLogP of 0.14, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4,7,7-trioxo-6,8-dihydropyrimido[2,1-d][1,2,5]thiadiazine-2-carboxamide is sourced from PubChem (CID 54684213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).