ethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H29N5O4 — CID 43053150

About ethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 43053150) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is ethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 43053150
• Molecular Formula: C23H29N5O4
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.22
• IUPAC Name: ethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(Cc3ccccn3)CC2)NC(=O)NC1c1ccc(C)o1
• InChI: InChI=1S/C23H29N5O4/c1-3-31-22(29)20-18(25-23(30)26-21(20)19-8-7-16(2)32-19)15-28-12-10-27(11-13-28)14-17-6-4-5-9-24-17/h4-9,21H,3,10-15H2,1-2H3,(H2,25,26,30)
• InChIKey: HCWGHDVQXJMYDO-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 99.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 43053150) is ethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(Cc3ccccn3)CC2)NC(=O)NC1c1ccc(C)o1.

What is the InChIKey of ethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is HCWGHDVQXJMYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-3-31-22(29)20-18(25-23(30)26-21(20)19-8-7-16(2)32-19)15-28-12-10-27(11-13-28)14-17-6-4-5-9-24-17/h4-9,21H,3,10-15H2,1-2H3,(H2,25,26,30).

What are the key properties of ethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 439.52 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 43053150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).