2-[2-ethoxy-4-[6-[2-(1H-indol-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid

C24H24N4O3 — CID 150009730

IUPAC2-[2-ethoxy-4-[6-[2-(1H-indol-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
SMILESCCOc1cc(-c2cc(NCCc3ccc4cc[nH]c4c3)ncn2)ccc1CC(=O)O
InChIInChI=1S/C24H24N4O3/c1-2-31-22-12-18(5-6-19(22)13-24(29)30)21-14-23(28-15-27-21)26-9-7-16-3-4-17-8-10-25-20(17)11-16/h3-6,8,10-12,14-15,25H,2,7,9,13H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyDDAIDESDNRWIMG-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.31
Rot. Bonds9

About 2-[2-ethoxy-4-[6-[2-(1H-indol-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid

2-[2-ethoxy-4-[6-[2-(1H-indol-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid (PubChem CID 150009730) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[6-[2-(1H-indol-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-4-[6-[2-(1H-indol-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
PubChem CID150009730
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name2-[2-ethoxy-4-[6-[2-(1H-indol-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
SMILESCCOc1cc(-c2cc(NCCc3ccc4cc[nH]c4c3)ncn2)ccc1CC(=O)O
InChIInChI=1S/C24H24N4O3/c1-2-31-22-12-18(5-6-19(22)13-24(29)30)21-14-23(28-15-27-21)26-9-7-16-3-4-17-8-10-25-20(17)11-16/h3-6,8,10-12,14-15,25H,2,7,9,13H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyDDAIDESDNRWIMG-UHFFFAOYSA-N
XLogP4.31
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[6-[2-(1H-indol-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
The IUPAC name of 2-[2-ethoxy-4-[6-[2-(1H-indol-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid (CID 150009730) is 2-[2-ethoxy-4-[6-[2-(1H-indol-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-4-[6-[2-(1H-indol-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
The canonical SMILES for 2-[2-ethoxy-4-[6-[2-(1H-indol-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid is CCOc1cc(-c2cc(NCCc3ccc4cc[nH]c4c3)ncn2)ccc1CC(=O)O.
What is the InChIKey of 2-[2-ethoxy-4-[6-[2-(1H-indol-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
The InChIKey is DDAIDESDNRWIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-2-31-22-12-18(5-6-19(22)13-24(29)30)21-14-23(28-15-27-21)26-9-7-16-3-4-17-8-10-25-20(17)11-16/h3-6,8,10-12,14-15,25H,2,7,9,13H2,1H3,(H,29,30)(H,26,27,28).
What are the key properties of 2-[2-ethoxy-4-[6-[2-(1H-indol-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
2-[2-ethoxy-4-[6-[2-(1H-indol-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid has a molecular weight of 416.48 g/mol, XLogP of 4.31, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[6-[2-(1H-indol-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid is sourced from PubChem (CID 150009730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).