2-[4-[4-[6-(2,3-dihydro-1H-inden-5-ylamino)-2,4-dioxo-1H-pyrimidin-3-yl]butanoyl]piperazin-1-yl]acetaldehyde

C23H29N5O4 — CID 142197032

About 2-[4-[4-[6-(2,3-dihydro-1H-inden-5-ylamino)-2,4-dioxo-1H-pyrimidin-3-yl]butanoyl]piperazin-1-yl]acetaldehyde

2-[4-[4-[6-(2,3-dihydro-1H-inden-5-ylamino)-2,4-dioxo-1H-pyrimidin-3-yl]butanoyl]piperazin-1-yl]acetaldehyde (PubChem CID 142197032) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-[4-[4-[6-(2,3-dihydro-1H-inden-5-ylamino)-2,4-dioxo-1H-pyrimidin-3-yl]butanoyl]piperazin-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[4-[4-[6-(2,3-dihydro-1H-inden-5-ylamino)-2,4-dioxo-1H-pyrimidin-3-yl]butanoyl]piperazin-1-yl]acetaldehyde
• PubChem CID: 142197032
• Molecular Formula: C23H29N5O4
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.22
• IUPAC Name: 2-[4-[4-[6-(2,3-dihydro-1H-inden-5-ylamino)-2,4-dioxo-1H-pyrimidin-3-yl]butanoyl]piperazin-1-yl]acetaldehyde
• SMILES: O=CCN1CCN(C(=O)CCCn2c(=O)cc(Nc3ccc4c(c3)CCC4)[nH]c2=O)CC1
• InChI: InChI=1S/C23H29N5O4/c29-14-13-26-9-11-27(12-10-26)21(30)5-2-8-28-22(31)16-20(25-23(28)32)24-19-7-6-17-3-1-4-18(17)15-19/h6-7,14-16,24H,1-5,8-13H2,(H,25,32)
• InChIKey: LMFZZQYIZVJQPS-UHFFFAOYSA-N
• XLogP: 0.89
• TPSA: 107.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[6-(2,3-dihydro-1H-inden-5-ylamino)-2,4-dioxo-1H-pyrimidin-3-yl]butanoyl]piperazin-1-yl]acetaldehyde?

The IUPAC name of 2-[4-[4-[6-(2,3-dihydro-1H-inden-5-ylamino)-2,4-dioxo-1H-pyrimidin-3-yl]butanoyl]piperazin-1-yl]acetaldehyde (CID 142197032) is 2-[4-[4-[6-(2,3-dihydro-1H-inden-5-ylamino)-2,4-dioxo-1H-pyrimidin-3-yl]butanoyl]piperazin-1-yl]acetaldehyde.

What is the SMILES notation for 2-[4-[4-[6-(2,3-dihydro-1H-inden-5-ylamino)-2,4-dioxo-1H-pyrimidin-3-yl]butanoyl]piperazin-1-yl]acetaldehyde?

The canonical SMILES for 2-[4-[4-[6-(2,3-dihydro-1H-inden-5-ylamino)-2,4-dioxo-1H-pyrimidin-3-yl]butanoyl]piperazin-1-yl]acetaldehyde is O=CCN1CCN(C(=O)CCCn2c(=O)cc(Nc3ccc4c(c3)CCC4)[nH]c2=O)CC1.

What is the InChIKey of 2-[4-[4-[6-(2,3-dihydro-1H-inden-5-ylamino)-2,4-dioxo-1H-pyrimidin-3-yl]butanoyl]piperazin-1-yl]acetaldehyde?

The InChIKey is LMFZZQYIZVJQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4/c29-14-13-26-9-11-27(12-10-26)21(30)5-2-8-28-22(31)16-20(25-23(28)32)24-19-7-6-17-3-1-4-18(17)15-19/h6-7,14-16,24H,1-5,8-13H2,(H,25,32).

What are the key properties of 2-[4-[4-[6-(2,3-dihydro-1H-inden-5-ylamino)-2,4-dioxo-1H-pyrimidin-3-yl]butanoyl]piperazin-1-yl]acetaldehyde?

2-[4-[4-[6-(2,3-dihydro-1H-inden-5-ylamino)-2,4-dioxo-1H-pyrimidin-3-yl]butanoyl]piperazin-1-yl]acetaldehyde has a molecular weight of 439.52 g/mol, XLogP of 0.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[6-(2,3-dihydro-1H-inden-5-ylamino)-2,4-dioxo-1H-pyrimidin-3-yl]butanoyl]piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 142197032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).