4-[6-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid

C22H20FN3O4S — CID 156562492

IUPAC4-[6-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
SMILESCSc1cc(-c2cc(NCCc3cc(F)c4c(c3)OCCO4)ncn2)ccc1C(=O)O
InChIInChI=1S/C22H20FN3O4S/c1-31-19-10-14(2-3-15(19)22(27)28)17-11-20(26-12-25-17)24-5-4-13-8-16(23)21-18(9-13)29-6-7-30-21/h2-3,8-12H,4-7H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyVKMYZFKNFMIYOS-UHFFFAOYSA-N
MW441.48 g/mol
LogP4.13
Rot. Bonds7

About 4-[6-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid

4-[6-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid (PubChem CID 156562492) has the molecular formula C22H20FN3O4S and a molecular weight of 441.48 g/mol. Its IUPAC name is 4-[6-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-[6-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
PubChem CID156562492
Molecular FormulaC22H20FN3O4S
Molecular Weight441.48 g/mol
Exact Mass441.12
IUPAC Name4-[6-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
SMILESCSc1cc(-c2cc(NCCc3cc(F)c4c(c3)OCCO4)ncn2)ccc1C(=O)O
InChIInChI=1S/C22H20FN3O4S/c1-31-19-10-14(2-3-15(19)22(27)28)17-11-20(26-12-25-17)24-5-4-13-8-16(23)21-18(9-13)29-6-7-30-21/h2-3,8-12H,4-7H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyVKMYZFKNFMIYOS-UHFFFAOYSA-N
XLogP4.13
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[6-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid with MolForge

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Related Compounds

3-{6-[2-(3,4-Dimethoxy-phenyl)-ethylamino]-2-methylsulfanyl-pyrimidin-4-yl}-benzoic acid
CID 53325848
US11839613, Example 435
CID 135380425
US11839613, Example 35
CID 135380467
US11839613, Example 403
CID 135380789
US11839613, Example 29
CID 135381418
US11839613, Example 238
CID 135382067
US11839613, Example 275
CID 151554029
US11839613, Example 115
CID 152236454
US11839613, Example 373
CID 156562486
US11839613, Example 379
CID 135380408
US11839613, Example 95
CID 135380412
US11839613, Example 30
CID 135380416

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
The IUPAC name of 4-[6-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid (CID 156562492) is 4-[6-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid.
What is the SMILES notation for 4-[6-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
The canonical SMILES for 4-[6-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid is CSc1cc(-c2cc(NCCc3cc(F)c4c(c3)OCCO4)ncn2)ccc1C(=O)O.
What is the InChIKey of 4-[6-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
The InChIKey is VKMYZFKNFMIYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4S/c1-31-19-10-14(2-3-15(19)22(27)28)17-11-20(26-12-25-17)24-5-4-13-8-16(23)21-18(9-13)29-6-7-30-21/h2-3,8-12H,4-7H2,1H3,(H,27,28)(H,24,25,26).
What are the key properties of 4-[6-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
4-[6-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid has a molecular weight of 441.48 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid is sourced from PubChem (CID 156562492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).