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

C22H28FN5O6S — CID 118724071

IUPACN-[[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
SMILESCN1C(C)(C)CN(c2cc(F)ccc2CNC(=O)c2nc(C3CCOC3)n(C)c(=O)c2O)S1(=O)=O
InChIInChI=1S/C22H28FN5O6S/c1-22(2)12-28(35(32,33)27(22)4)16-9-15(23)6-5-13(16)10-24-20(30)17-18(29)21(31)26(3)19(25-17)14-7-8-34-11-14/h5-6,9,14,29H,7-8,10-12H2,1-4H3,(H,24,30)
InChIKeyJYELQJPRWOTTBL-UHFFFAOYSA-N
MW509.56 g/mol
LogP0.83
Rot. Bonds5

About 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

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 (PubChem CID 118724071) has the molecular formula C22H28FN5O6S and a molecular weight of 509.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID118724071
Molecular FormulaC22H28FN5O6S
Molecular Weight509.56 g/mol
Exact Mass509.17
IUPAC NameN-[[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
SMILESCN1C(C)(C)CN(c2cc(F)ccc2CNC(=O)c2nc(C3CCOC3)n(C)c(=O)c2O)S1(=O)=O
InChIInChI=1S/C22H28FN5O6S/c1-22(2)12-28(35(32,33)27(22)4)16-9-15(23)6-5-13(16)10-24-20(30)17-18(29)21(31)26(3)19(25-17)14-7-8-34-11-14/h5-6,9,14,29H,7-8,10-12H2,1-4H3,(H,24,30)
InChIKeyJYELQJPRWOTTBL-UHFFFAOYSA-N
XLogP0.83
TPSA134.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(C)(C)CN(c2cc(F)ccc2CNC(=O)c2nc(C3CCOC3)n(C)c(=O)c2O)S1(=O)=O.
What is the InChIKey of 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?
The InChIKey is JYELQJPRWOTTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O6S/c1-22(2)12-28(35(32,33)27(22)4)16-9-15(23)6-5-13(16)10-24-20(30)17-18(29)21(31)26(3)19(25-17)14-7-8-34-11-14/h5-6,9,14,29H,7-8,10-12H2,1-4H3,(H,24,30).
What are the key properties of 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?
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 has a molecular weight of 509.56 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118724071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).