4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid

C25H27N3O5 — CID 135380408

IUPAC4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid
SMILESCCCc1cc(-c2cc(NCCc3cc4c(cc3OC)OCCO4)ncn2)ccc1C(=O)O
InChIInChI=1S/C25H27N3O5/c1-3-4-16-11-17(5-6-19(16)25(29)30)20-13-24(28-15-27-20)26-8-7-18-12-22-23(14-21(18)31-2)33-10-9-32-22/h5-6,11-15H,3-4,7-10H2,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyBKRDOIHWFJDQSK-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.23
Rot. Bonds9

About 4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid

4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid (PubChem CID 135380408) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid.

Molecular Properties

Compound Name4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid
PubChem CID135380408
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid
SMILESCCCc1cc(-c2cc(NCCc3cc4c(cc3OC)OCCO4)ncn2)ccc1C(=O)O
InChIInChI=1S/C25H27N3O5/c1-3-4-16-11-17(5-6-19(16)25(29)30)20-13-24(28-15-27-20)26-8-7-18-12-22-23(14-21(18)31-2)33-10-9-32-22/h5-6,11-15H,3-4,7-10H2,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyBKRDOIHWFJDQSK-UHFFFAOYSA-N
XLogP4.23
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid?
The IUPAC name of 4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid (CID 135380408) is 4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid.
What is the SMILES notation for 4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid?
The canonical SMILES for 4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid is CCCc1cc(-c2cc(NCCc3cc4c(cc3OC)OCCO4)ncn2)ccc1C(=O)O.
What is the InChIKey of 4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid?
The InChIKey is BKRDOIHWFJDQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-3-4-16-11-17(5-6-19(16)25(29)30)20-13-24(28-15-27-20)26-8-7-18-12-22-23(14-21(18)31-2)33-10-9-32-22/h5-6,11-15H,3-4,7-10H2,1-2H3,(H,29,30)(H,26,27,28).
What are the key properties of 4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid?
4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid has a molecular weight of 449.51 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid is sourced from PubChem (CID 135380408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).