N-(2-aminoethyl)-N-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl]-4-bromobenzamide

C26H29BrN4O2 — CID 10128383

About N-(2-aminoethyl)-N-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl]-4-bromobenzamide

N-(2-aminoethyl)-N-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl]-4-bromobenzamide (PubChem CID 10128383) has the molecular formula C26H29BrN4O2 and a molecular weight of 509.45 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl]-4-bromobenzamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-N-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl]-4-bromobenzamide
• PubChem CID: 10128383
• Molecular Formula: C26H29BrN4O2
• Molecular Weight: 509.45 g/mol
• Exact Mass: 508.15
• IUPAC Name: N-(2-aminoethyl)-N-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl]-4-bromobenzamide
• SMILES: CCC(c1nc2c(c(=O)n1Cc1ccccc1)CCC2)N(CCN)C(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C26H29BrN4O2/c1-2-23(30(16-15-28)25(32)19-11-13-20(27)14-12-19)24-29-22-10-6-9-21(22)26(33)31(24)17-18-7-4-3-5-8-18/h3-5,7-8,11-14,23H,2,6,9-10,15-17,28H2,1H3
• InChIKey: VJKJXWMOYJQPHR-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 81.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.45
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl]-4-bromobenzamide?

The IUPAC name of N-(2-aminoethyl)-N-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl]-4-bromobenzamide (CID 10128383) is N-(2-aminoethyl)-N-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl]-4-bromobenzamide.

What is the SMILES notation for N-(2-aminoethyl)-N-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl]-4-bromobenzamide?

The canonical SMILES for N-(2-aminoethyl)-N-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl]-4-bromobenzamide is CCC(c1nc2c(c(=O)n1Cc1ccccc1)CCC2)N(CCN)C(=O)c1ccc(Br)cc1.

What is the InChIKey of N-(2-aminoethyl)-N-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl]-4-bromobenzamide?

The InChIKey is VJKJXWMOYJQPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN4O2/c1-2-23(30(16-15-28)25(32)19-11-13-20(27)14-12-19)24-29-22-10-6-9-21(22)26(33)31(24)17-18-7-4-3-5-8-18/h3-5,7-8,11-14,23H,2,6,9-10,15-17,28H2,1H3.

What are the key properties of N-(2-aminoethyl)-N-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl]-4-bromobenzamide?

N-(2-aminoethyl)-N-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl]-4-bromobenzamide has a molecular weight of 509.45 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-N-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl]-4-bromobenzamide is sourced from PubChem (CID 10128383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).