2-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-4-(2-methoxypyrimidin-4-yl)oxyaniline

C22H21F2N5O4S — CID 162589597

IUPAC2-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-4-(2-methoxypyrimidin-4-yl)oxyaniline
SMILESCOc1nccc(Oc2ccc(N)c(-c3ccc4c(c3)N(C)S(=O)(=O)N4CC3CC3(F)F)c2)n1
InChIInChI=1S/C22H21F2N5O4S/c1-28-19-9-13(3-6-18(19)29(34(28,30)31)12-14-11-22(14,23)24)16-10-15(4-5-17(16)25)33-20-7-8-26-21(27-20)32-2/h3-10,14H,11-12,25H2,1-2H3
InChIKeyKLJFEYSJBGWPES-UHFFFAOYSA-N
MW489.50 g/mol
LogP3.68
Rot. Bonds6

About 2-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-4-(2-methoxypyrimidin-4-yl)oxyaniline

2-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-4-(2-methoxypyrimidin-4-yl)oxyaniline (PubChem CID 162589597) has the molecular formula C22H21F2N5O4S and a molecular weight of 489.50 g/mol. Its IUPAC name is 2-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-4-(2-methoxypyrimidin-4-yl)oxyaniline.

Molecular Properties

Compound Name2-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-4-(2-methoxypyrimidin-4-yl)oxyaniline
PubChem CID162589597
Molecular FormulaC22H21F2N5O4S
Molecular Weight489.50 g/mol
Exact Mass489.13
IUPAC Name2-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-4-(2-methoxypyrimidin-4-yl)oxyaniline
SMILESCOc1nccc(Oc2ccc(N)c(-c3ccc4c(c3)N(C)S(=O)(=O)N4CC3CC3(F)F)c2)n1
InChIInChI=1S/C22H21F2N5O4S/c1-28-19-9-13(3-6-18(19)29(34(28,30)31)12-14-11-22(14,23)24)16-10-15(4-5-17(16)25)33-20-7-8-26-21(27-20)32-2/h3-10,14H,11-12,25H2,1-2H3
InChIKeyKLJFEYSJBGWPES-UHFFFAOYSA-N
XLogP3.68
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-4-(2-methoxypyrimidin-4-yl)oxyaniline with MolForge

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Related Compounds

2-[1-(cyclopropylmethyl)-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-6-fluorobenzonitrile
CID 53380237
4-methoxy-2-(1-methylpyrazol-4-yl)oxypyrimidine
CID 133487387
3-(4-methoxypyrimidin-2-yl)oxyaniline
CID 16772312
4-methoxy-2-pyridin-3-ylaniline
CID 71445761
4-(4-methoxyphenoxy)pyrimidin-2-amine
CID 80869938
2-methoxy-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxyaniline
CID 103202016
4-[(6-ethoxy-2-pyridinyl)oxy]-2-fluoroaniline
CID 63590604
4-methoxy-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 82896198
2-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyaniline
CID 164870202
2-[4-(4-amino-3-fluorophenoxy)pyrimidin-2-yl]-2-oxoacetamide
CID 141110312
[3-(4-methoxypyrimidin-2-yl)oxyphenyl]methanamine
CID 16774759
2-fluoro-4-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]aniline
CID 157047072

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-4-(2-methoxypyrimidin-4-yl)oxyaniline?
The IUPAC name of 2-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-4-(2-methoxypyrimidin-4-yl)oxyaniline (CID 162589597) is 2-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-4-(2-methoxypyrimidin-4-yl)oxyaniline.
What is the SMILES notation for 2-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-4-(2-methoxypyrimidin-4-yl)oxyaniline?
The canonical SMILES for 2-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-4-(2-methoxypyrimidin-4-yl)oxyaniline is COc1nccc(Oc2ccc(N)c(-c3ccc4c(c3)N(C)S(=O)(=O)N4CC3CC3(F)F)c2)n1.
What is the InChIKey of 2-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-4-(2-methoxypyrimidin-4-yl)oxyaniline?
The InChIKey is KLJFEYSJBGWPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O4S/c1-28-19-9-13(3-6-18(19)29(34(28,30)31)12-14-11-22(14,23)24)16-10-15(4-5-17(16)25)33-20-7-8-26-21(27-20)32-2/h3-10,14H,11-12,25H2,1-2H3.
What are the key properties of 2-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-4-(2-methoxypyrimidin-4-yl)oxyaniline?
2-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-4-(2-methoxypyrimidin-4-yl)oxyaniline has a molecular weight of 489.50 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-4-(2-methoxypyrimidin-4-yl)oxyaniline is sourced from PubChem (CID 162589597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).