2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide

C20H15F4N5O3S — CID 46947247

IUPAC2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
SMILESCn1c(=O)c2c(ccn2CC(=O)Nc2nc(-c3ccc(F)c(C(F)(F)F)c3)cs2)n(C)c1=O
InChIInChI=1S/C20H15F4N5O3S/c1-27-14-5-6-29(16(14)17(31)28(2)19(27)32)8-15(30)26-18-25-13(9-33-18)10-3-4-12(21)11(7-10)20(22,23)24/h3-7,9H,8H2,1-2H3,(H,25,26,30)
InChIKeyDTXASEKLDRHEQO-UHFFFAOYSA-N
MW481.43 g/mol
LogP2.96
Rot. Bonds4

About 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide

2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 46947247) has the molecular formula C20H15F4N5O3S and a molecular weight of 481.43 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
PubChem CID46947247
Molecular FormulaC20H15F4N5O3S
Molecular Weight481.43 g/mol
Exact Mass481.08
IUPAC Name2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
SMILESCn1c(=O)c2c(ccn2CC(=O)Nc2nc(-c3ccc(F)c(C(F)(F)F)c3)cs2)n(C)c1=O
InChIInChI=1S/C20H15F4N5O3S/c1-27-14-5-6-29(16(14)17(31)28(2)19(27)32)8-15(30)26-18-25-13(9-33-18)10-3-4-12(21)11(7-10)20(22,23)24/h3-7,9H,8H2,1-2H3,(H,25,26,30)
InChIKeyDTXASEKLDRHEQO-UHFFFAOYSA-N
XLogP2.96
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[3-chloro-5-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide
CID 86662202
N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide
CID 86762207
2-(5,7-dimethyl-4,6-dioxo-[1,2]oxazolo[3,4-d]pyrimidin-3-yl)-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 53390111
N-[4-[4-(cyclobutylmethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide
CID 86662206
2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-(4-ethoxy-3-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 90181119
N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 118630380
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide
CID 32938737
N-[4-(4-ethyl-3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-(1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide
CID 91535260
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide
CID 32936666
N-[4-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide;N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide;2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetamide;N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(2,5,7-trimethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl)acetamide
CID 162129257
2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]propanamide
CID 44595987
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(4,7-dimethyl-5-oxoimidazo[4,5-b]pyridin-1-yl)acetamide
CID 87424153

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide (CID 46947247) is 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide is Cn1c(=O)c2c(ccn2CC(=O)Nc2nc(-c3ccc(F)c(C(F)(F)F)c3)cs2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is DTXASEKLDRHEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N5O3S/c1-27-14-5-6-29(16(14)17(31)28(2)19(27)32)8-15(30)26-18-25-13(9-33-18)10-3-4-12(21)11(7-10)20(22,23)24/h3-7,9H,8H2,1-2H3,(H,25,26,30).
What are the key properties of 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide?
2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 481.43 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 46947247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).