2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid

C26H26BrN3O3 — CID 110165901

About 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid

2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid (PubChem CID 110165901) has the molecular formula C26H26BrN3O3 and a molecular weight of 508.42 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid
• PubChem CID: 110165901
• Molecular Formula: C26H26BrN3O3
• Molecular Weight: 508.42 g/mol
• Exact Mass: 507.12
• IUPAC Name: 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid
• SMILES: O=C(O)c1cnc(N2CCCC2c2cccc(Br)c2)nc1COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C26H26BrN3O3/c27-20-8-3-7-19(13-20)24-9-4-12-30(24)26-28-15-22(25(31)32)23(29-26)16-33-21-11-10-17-5-1-2-6-18(17)14-21/h3,7-8,10-11,13-15,24H,1-2,4-6,9,12,16H2,(H,31,32)
• InChIKey: UFTYKRYOWHZFPA-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.42
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid (CID 110165901) is 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(N2CCCC2c2cccc(Br)c2)nc1COc1ccc2c(c1)CCCC2.

What is the InChIKey of 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid?

The InChIKey is UFTYKRYOWHZFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O3/c27-20-8-3-7-19(13-20)24-9-4-12-30(24)26-28-15-22(25(31)32)23(29-26)16-33-21-11-10-17-5-1-2-6-18(17)14-21/h3,7-8,10-11,13-15,24H,1-2,4-6,9,12,16H2,(H,31,32).

What are the key properties of 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid?

2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid has a molecular weight of 508.42 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 110165901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).