ethyl 4-(4-methoxyphenyl)-6-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H29N3O5 — CID 55828264

About ethyl 4-(4-methoxyphenyl)-6-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(4-methoxyphenyl)-6-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 55828264) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is ethyl 4-(4-methoxyphenyl)-6-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(4-methoxyphenyl)-6-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 55828264
• Molecular Formula: C21H29N3O5
• Molecular Weight: 403.48 g/mol
• Exact Mass: 403.21
• IUPAC Name: ethyl 4-(4-methoxyphenyl)-6-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN(C)CC2CCCO2)NC(=O)NC1c1ccc(OC)cc1
• InChI: InChI=1S/C21H29N3O5/c1-4-28-20(25)18-17(13-24(2)12-16-6-5-11-29-16)22-21(26)23-19(18)14-7-9-15(27-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3,(H2,22,23,26)
• InChIKey: GKRDZYCTKPYNCU-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.48
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxyphenyl)-6-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-(4-methoxyphenyl)-6-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 55828264) is ethyl 4-(4-methoxyphenyl)-6-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-(4-methoxyphenyl)-6-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-(4-methoxyphenyl)-6-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(C)CC2CCCO2)NC(=O)NC1c1ccc(OC)cc1.

What is the InChIKey of ethyl 4-(4-methoxyphenyl)-6-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is GKRDZYCTKPYNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-4-28-20(25)18-17(13-24(2)12-16-6-5-11-29-16)22-21(26)23-19(18)14-7-9-15(27-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3,(H2,22,23,26).

What are the key properties of ethyl 4-(4-methoxyphenyl)-6-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl 4-(4-methoxyphenyl)-6-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(4-methoxyphenyl)-6-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 55828264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).