4-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-fluoro-N-[3-(methylsulfonylsulfonylmethyl)phenyl]pyrimidin-2-amine

C20H18FN3O6S2 — CID 89445452

IUPAC4-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-fluoro-N-[3-(methylsulfonylsulfonylmethyl)phenyl]pyrimidin-2-amine
SMILESCS(=O)(=O)S(=O)(=O)Cc1cccc(Nc2ncc(F)c(-c3cccc4c3OCCO4)n2)c1
InChIInChI=1S/C20H18FN3O6S2/c1-31(25,26)32(27,28)12-13-4-2-5-14(10-13)23-20-22-11-16(21)18(24-20)15-6-3-7-17-19(15)30-9-8-29-17/h2-7,10-11H,8-9,12H2,1H3,(H,22,23,24)
InChIKeyJQRUUPTUMVXBKC-UHFFFAOYSA-N
MW479.51 g/mol
LogP2.67
Rot. Bonds6

About 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-fluoro-N-[3-(methylsulfonylsulfonylmethyl)phenyl]pyrimidin-2-amine

4-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-fluoro-N-[3-(methylsulfonylsulfonylmethyl)phenyl]pyrimidin-2-amine (PubChem CID 89445452) has the molecular formula C20H18FN3O6S2 and a molecular weight of 479.51 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-fluoro-N-[3-(methylsulfonylsulfonylmethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-fluoro-N-[3-(methylsulfonylsulfonylmethyl)phenyl]pyrimidin-2-amine
PubChem CID89445452
Molecular FormulaC20H18FN3O6S2
Molecular Weight479.51 g/mol
Exact Mass479.06
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-fluoro-N-[3-(methylsulfonylsulfonylmethyl)phenyl]pyrimidin-2-amine
SMILESCS(=O)(=O)S(=O)(=O)Cc1cccc(Nc2ncc(F)c(-c3cccc4c3OCCO4)n2)c1
InChIInChI=1S/C20H18FN3O6S2/c1-31(25,26)32(27,28)12-13-4-2-5-14(10-13)23-20-22-11-16(21)18(24-20)15-6-3-7-17-19(15)30-9-8-29-17/h2-7,10-11H,8-9,12H2,1H3,(H,22,23,24)
InChIKeyJQRUUPTUMVXBKC-UHFFFAOYSA-N
XLogP2.67
TPSA124.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-4-(5-fluoro-3,4-dihydro-2H-chromen-8-yl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
CID 71515671
5-fluoro-4-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine
CID 86729616
2-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylsulfonyl]ethanol
CID 71509029
N-[3-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]phenyl]-5-fluoro-4-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine
CID 144552718
[3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]methyl methanesulfonate
CID 87395572
6-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[3-[(dimethylamino)methyl]phenyl]pyridin-3-amine
CID 139348557
4-(2,4-difluorophenyl)-5-fluoro-N-[3-methyl-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
CID 74763210
N-[4-(tert-butylsulfonylmethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine
CID 90102472
5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine
CID 121284309
5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[3-[(dimethylamino)methyl]phenyl]pyridazin-3-amine
CID 155763812
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[3-[2-(dimethylamino)ethoxy]phenyl]-5-fluoropyrimidine-2,4-diamine
CID 22060728
4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-phenylethyl)phenyl]pyrimidin-2-amine
CID 71054316

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-fluoro-N-[3-(methylsulfonylsulfonylmethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-fluoro-N-[3-(methylsulfonylsulfonylmethyl)phenyl]pyrimidin-2-amine (CID 89445452) is 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-fluoro-N-[3-(methylsulfonylsulfonylmethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-fluoro-N-[3-(methylsulfonylsulfonylmethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-fluoro-N-[3-(methylsulfonylsulfonylmethyl)phenyl]pyrimidin-2-amine is CS(=O)(=O)S(=O)(=O)Cc1cccc(Nc2ncc(F)c(-c3cccc4c3OCCO4)n2)c1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-fluoro-N-[3-(methylsulfonylsulfonylmethyl)phenyl]pyrimidin-2-amine?
The InChIKey is JQRUUPTUMVXBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O6S2/c1-31(25,26)32(27,28)12-13-4-2-5-14(10-13)23-20-22-11-16(21)18(24-20)15-6-3-7-17-19(15)30-9-8-29-17/h2-7,10-11H,8-9,12H2,1H3,(H,22,23,24).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-fluoro-N-[3-(methylsulfonylsulfonylmethyl)phenyl]pyrimidin-2-amine?
4-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-fluoro-N-[3-(methylsulfonylsulfonylmethyl)phenyl]pyrimidin-2-amine has a molecular weight of 479.51 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-fluoro-N-[3-(methylsulfonylsulfonylmethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 89445452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).