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

C22H21N3O4S — CID 151519470

IUPAC4-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
SMILESCSc1cc(-c2cc(NCCc3ccc4c(c3)OCCO4)ncn2)ccc1C(=O)O
InChIInChI=1S/C22H21N3O4S/c1-30-20-11-15(3-4-16(20)22(26)27)17-12-21(25-13-24-17)23-7-6-14-2-5-18-19(10-14)29-9-8-28-18/h2-5,10-13H,6-9H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyPUEDBGMCYSANKY-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.99
Rot. Bonds7

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

4-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid (PubChem CID 151519470) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 4-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
PubChem CID151519470
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name4-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
SMILESCSc1cc(-c2cc(NCCc3ccc4c(c3)OCCO4)ncn2)ccc1C(=O)O
InChIInChI=1S/C22H21N3O4S/c1-30-20-11-15(3-4-16(20)22(26)27)17-12-21(25-13-24-17)23-7-6-14-2-5-18-19(10-14)29-9-8-28-18/h2-5,10-13H,6-9H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyPUEDBGMCYSANKY-UHFFFAOYSA-N
XLogP3.99
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
The IUPAC name of 4-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid (CID 151519470) is 4-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid.
What is the SMILES notation for 4-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
The canonical SMILES for 4-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid is CSc1cc(-c2cc(NCCc3ccc4c(c3)OCCO4)ncn2)ccc1C(=O)O.
What is the InChIKey of 4-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
The InChIKey is PUEDBGMCYSANKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-30-20-11-15(3-4-16(20)22(26)27)17-12-21(25-13-24-17)23-7-6-14-2-5-18-19(10-14)29-9-8-28-18/h2-5,10-13H,6-9H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of 4-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
4-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid has a molecular weight of 423.49 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid is sourced from PubChem (CID 151519470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).