6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione

C24H29N7O3S — CID 16586152

About 6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione

6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione (PubChem CID 16586152) has the molecular formula C24H29N7O3S and a molecular weight of 495.61 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione
• PubChem CID: 16586152
• Molecular Formula: C24H29N7O3S
• Molecular Weight: 495.61 g/mol
• Exact Mass: 495.21
• IUPAC Name: 6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione
• SMILES: Cn1c(=O)c(C(=O)CSc2nnc(N3CCCCC3)n2C2CC2)c(N)n(Cc2ccccc2)c1=O
• InChI: InChI=1S/C24H29N7O3S/c1-28-21(33)19(20(25)30(24(28)34)14-16-8-4-2-5-9-16)18(32)15-35-23-27-26-22(31(23)17-10-11-17)29-12-6-3-7-13-29/h2,4-5,8-9,17H,3,6-7,10-15,25H2,1H3
• InChIKey: PEYKAXJAVCGSBL-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 121.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.61
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione?

The IUPAC name of 6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione (CID 16586152) is 6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione.

What is the SMILES notation for 6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione?

The canonical SMILES for 6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione is Cn1c(=O)c(C(=O)CSc2nnc(N3CCCCC3)n2C2CC2)c(N)n(Cc2ccccc2)c1=O.

What is the InChIKey of 6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione?

The InChIKey is PEYKAXJAVCGSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3S/c1-28-21(33)19(20(25)30(24(28)34)14-16-8-4-2-5-9-16)18(32)15-35-23-27-26-22(31(23)17-10-11-17)29-12-6-3-7-13-29/h2,4-5,8-9,17H,3,6-7,10-15,25H2,1H3.

What are the key properties of 6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione?

6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione has a molecular weight of 495.61 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione is sourced from PubChem (CID 16586152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).