N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide

C21H25FN4O6S — CID 54751385

IUPACN-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide
SMILESCn1c(C2CCOC2)nc(C(=O)NCc2ccc(F)cc2N2CCCCS2(=O)=O)c(O)c1=O
InChIInChI=1S/C21H25FN4O6S/c1-25-19(14-6-8-32-12-14)24-17(18(27)21(25)29)20(28)23-11-13-4-5-15(22)10-16(13)26-7-2-3-9-33(26,30)31/h4-5,10,14,27H,2-3,6-9,11-12H2,1H3,(H,23,28)
InChIKeyXFUNUTLEVXBIFL-UHFFFAOYSA-N
MW480.52 g/mol
LogP0.99
Rot. Bonds5

About N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide

N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide (PubChem CID 54751385) has the molecular formula C21H25FN4O6S and a molecular weight of 480.52 g/mol. Its IUPAC name is N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide
PubChem CID54751385
Molecular FormulaC21H25FN4O6S
Molecular Weight480.52 g/mol
Exact Mass480.15
IUPAC NameN-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide
SMILESCn1c(C2CCOC2)nc(C(=O)NCc2ccc(F)cc2N2CCCCS2(=O)=O)c(O)c1=O
InChIInChI=1S/C21H25FN4O6S/c1-25-19(14-6-8-32-12-14)24-17(18(27)21(25)29)20(28)23-11-13-4-5-15(22)10-16(13)26-7-2-3-9-33(26,30)31/h4-5,10,14,27H,2-3,6-9,11-12H2,1H3,(H,23,28)
InChIKeyXFUNUTLEVXBIFL-UHFFFAOYSA-N
XLogP0.99
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluoro-phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54680000
N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-9,1'-cyclopentane]-2-carboxamide
CID 54720514
N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide
CID 54748222
N-[[4-fluoro-2-(3-methyl-2-oxo-imidazolidin-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-tetrahydrofuran-3-yl-pyrimidine-4-carboxamide
CID 54748226
N-[[4-fluoro-2-[3-(2-methoxyethyl)-2-oxo-imidazolidin-1-yl]phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-tetrahydrofuran-3-yl-pyrimidine-4-carboxamide
CID 54748227
N-[[2-(dimethylsulfamoyl)-4-fluoro-phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-tetrahydrofuran-3-yl-pyrimidine-4-carboxamide
CID 54751386
N-[[2-(5-tert-butyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide
CID 118724070
N-[[4-fluoro-2-(4,4,5-trimethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide
CID 118724071
N-[[2-(5-tert-butyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide
CID 118724072
N-[[4-fluoro-2-(4,4,5-trimethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide
CID 118724073
N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-9,9-diethyl-3-hydroxy-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679971
N-[(2-acetamido-4-fluoro-phenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679976

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide?
The IUPAC name of N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide (CID 54751385) is N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide is Cn1c(C2CCOC2)nc(C(=O)NCc2ccc(F)cc2N2CCCCS2(=O)=O)c(O)c1=O.
What is the InChIKey of N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide?
The InChIKey is XFUNUTLEVXBIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O6S/c1-25-19(14-6-8-32-12-14)24-17(18(27)21(25)29)20(28)23-11-13-4-5-15(22)10-16(13)26-7-2-3-9-33(26,30)31/h4-5,10,14,27H,2-3,6-9,11-12H2,1H3,(H,23,28).
What are the key properties of N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide?
N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide has a molecular weight of 480.52 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 54751385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).