2-chloro-6-ethoxy-4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid

C25H25ClN4O4 — CID 135334105

About 2-chloro-6-ethoxy-4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid

2-chloro-6-ethoxy-4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid (PubChem CID 135334105) has the molecular formula C25H25ClN4O4 and a molecular weight of 480.95 g/mol. Its IUPAC name is 2-chloro-6-ethoxy-4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-6-ethoxy-4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid
• PubChem CID: 135334105
• Molecular Formula: C25H25ClN4O4
• Molecular Weight: 480.95 g/mol
• Exact Mass: 480.16
• IUPAC Name: 2-chloro-6-ethoxy-4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid
• SMILES: CCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)cccc43)ncn2)cc(Cl)c1C(=O)O
• InChI: InChI=1S/C25H25ClN4O4/c1-4-34-22-12-16(11-18(26)24(22)25(31)32)19-13-23(29-14-28-19)27-8-9-30-15(2)10-17-20(30)6-5-7-21(17)33-3/h5-7,10-14H,4,8-9H2,1-3H3,(H,31,32)(H,27,28,29)
• InChIKey: ATPXQSPTERZZBZ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.95
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-ethoxy-4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid?

The IUPAC name of 2-chloro-6-ethoxy-4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid (CID 135334105) is 2-chloro-6-ethoxy-4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid.

What is the SMILES notation for 2-chloro-6-ethoxy-4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid?

The canonical SMILES for 2-chloro-6-ethoxy-4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid is CCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)cccc43)ncn2)cc(Cl)c1C(=O)O.

What is the InChIKey of 2-chloro-6-ethoxy-4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid?

The InChIKey is ATPXQSPTERZZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O4/c1-4-34-22-12-16(11-18(26)24(22)25(31)32)19-13-23(29-14-28-19)27-8-9-30-15(2)10-17-20(30)6-5-7-21(17)33-3/h5-7,10-14H,4,8-9H2,1-3H3,(H,31,32)(H,27,28,29).

What are the key properties of 2-chloro-6-ethoxy-4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid?

2-chloro-6-ethoxy-4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid has a molecular weight of 480.95 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-ethoxy-4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 135334105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).