2-[2-ethoxy-4-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid

C29H31N3O4 — CID 152510377

About 2-[2-ethoxy-4-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid

2-[2-ethoxy-4-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid (PubChem CID 152510377) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
• PubChem CID: 152510377
• Molecular Formula: C29H31N3O4
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.23
• IUPAC Name: 2-[2-ethoxy-4-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
• SMILES: CCOc1cc(-c2cc(NCCc3cc4ccccc4cc3OC(C)C)ncn2)ccc1CC(=O)O
• InChI: InChI=1S/C29H31N3O4/c1-4-35-26-15-22(9-10-23(26)16-29(33)34)25-17-28(32-18-31-25)30-12-11-24-13-20-7-5-6-8-21(20)14-27(24)36-19(2)3/h5-10,13-15,17-19H,4,11-12,16H2,1-3H3,(H,33,34)(H,30,31,32)
• InChIKey: YFJJMIMZXLRGPW-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?

The IUPAC name of 2-[2-ethoxy-4-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid (CID 152510377) is 2-[2-ethoxy-4-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid.

What is the SMILES notation for 2-[2-ethoxy-4-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?

The canonical SMILES for 2-[2-ethoxy-4-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid is CCOc1cc(-c2cc(NCCc3cc4ccccc4cc3OC(C)C)ncn2)ccc1CC(=O)O.

What is the InChIKey of 2-[2-ethoxy-4-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?

The InChIKey is YFJJMIMZXLRGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-4-35-26-15-22(9-10-23(26)16-29(33)34)25-17-28(32-18-31-25)30-12-11-24-13-20-7-5-6-8-21(20)14-27(24)36-19(2)3/h5-10,13-15,17-19H,4,11-12,16H2,1-3H3,(H,33,34)(H,30,31,32).

What are the key properties of 2-[2-ethoxy-4-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?

2-[2-ethoxy-4-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid has a molecular weight of 485.58 g/mol, XLogP of 5.76, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid is sourced from PubChem (CID 152510377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).