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

C23H23N3O4S — CID 156562512

IUPAC4-[6-[2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
SMILESCSc1cc(-c2cc(NCCc3cc(C)c4c(c3)OCCO4)ncn2)ccc1C(=O)O
InChIInChI=1S/C23H23N3O4S/c1-14-9-15(10-19-22(14)30-8-7-29-19)5-6-24-21-12-18(25-13-26-21)16-3-4-17(23(27)28)20(11-16)31-2/h3-4,9-13H,5-8H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyQRZBEYPZQINXME-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.30
Rot. Bonds7

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

4-[6-[2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid (PubChem CID 156562512) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is 4-[6-[2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-[6-[2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
PubChem CID156562512
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name4-[6-[2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
SMILESCSc1cc(-c2cc(NCCc3cc(C)c4c(c3)OCCO4)ncn2)ccc1C(=O)O
InChIInChI=1S/C23H23N3O4S/c1-14-9-15(10-19-22(14)30-8-7-29-19)5-6-24-21-12-18(25-13-26-21)16-3-4-17(23(27)28)20(11-16)31-2/h3-4,9-13H,5-8H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyQRZBEYPZQINXME-UHFFFAOYSA-N
XLogP4.30
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
The IUPAC name of 4-[6-[2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid (CID 156562512) is 4-[6-[2-(5-methyl-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-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
The canonical SMILES for 4-[6-[2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid is CSc1cc(-c2cc(NCCc3cc(C)c4c(c3)OCCO4)ncn2)ccc1C(=O)O.
What is the InChIKey of 4-[6-[2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
The InChIKey is QRZBEYPZQINXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-14-9-15(10-19-22(14)30-8-7-29-19)5-6-24-21-12-18(25-13-26-21)16-3-4-17(23(27)28)20(11-16)31-2/h3-4,9-13H,5-8H2,1-2H3,(H,27,28)(H,24,25,26).
What are the key properties of 4-[6-[2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
4-[6-[2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid has a molecular weight of 437.52 g/mol, XLogP of 4.30, 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-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid is sourced from PubChem (CID 156562512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).