6-amino-1-benzyl-5-[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione

C27H34N5O3+ — CID 2551364

About 6-amino-1-benzyl-5-[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione

6-amino-1-benzyl-5-[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione (PubChem CID 2551364) has the molecular formula C27H34N5O3+ and a molecular weight of 476.60 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-1-benzyl-5-[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione
• PubChem CID: 2551364
• Molecular Formula: C27H34N5O3+
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.27
• IUPAC Name: 6-amino-1-benzyl-5-[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione
• SMILES: CCn1c(=O)c(C(=O)C[NH+]2CCN(c3cccc(C)c3C)CC2)c(N)n(Cc2ccccc2)c1=O
• InChI: InChI=1S/C27H33N5O3/c1-4-31-26(34)24(25(28)32(27(31)35)17-21-10-6-5-7-11-21)23(33)18-29-13-15-30(16-14-29)22-12-8-9-19(2)20(22)3/h5-12H,4,13-18,28H2,1-3H3/p+1
• InChIKey: ISABMYXZYNHXRP-UHFFFAOYSA-O
• XLogP: 0.87
• TPSA: 94.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione?

The IUPAC name of 6-amino-1-benzyl-5-[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione (CID 2551364) is 6-amino-1-benzyl-5-[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione.

What is the SMILES notation for 6-amino-1-benzyl-5-[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione?

The canonical SMILES for 6-amino-1-benzyl-5-[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione is CCn1c(=O)c(C(=O)C[NH+]2CCN(c3cccc(C)c3C)CC2)c(N)n(Cc2ccccc2)c1=O.

What is the InChIKey of 6-amino-1-benzyl-5-[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione?

The InChIKey is ISABMYXZYNHXRP-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H33N5O3/c1-4-31-26(34)24(25(28)32(27(31)35)17-21-10-6-5-7-11-21)23(33)18-29-13-15-30(16-14-29)22-12-8-9-19(2)20(22)3/h5-12H,4,13-18,28H2,1-3H3/p+1.

What are the key properties of 6-amino-1-benzyl-5-[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione?

6-amino-1-benzyl-5-[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione has a molecular weight of 476.60 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-benzyl-5-[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 2551364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).