ethyl (4S)-4-[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H24N2O6 — CID 1104734

About ethyl (4S)-4-[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 1104734) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is ethyl (4S)-4-[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 1104734
• Molecular Formula: C22H24N2O6
• Molecular Weight: 412.44 g/mol
• Exact Mass: 412.16
• IUPAC Name: ethyl (4S)-4-[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)COc1ccc2ccccc2c1[C@@H]1NC(=O)NC(C)=C1C(=O)OCC
• InChI: InChI=1S/C22H24N2O6/c1-4-28-17(25)12-30-16-11-10-14-8-6-7-9-15(14)19(16)20-18(21(26)29-5-2)13(3)23-22(27)24-20/h6-11,20H,4-5,12H2,1-3H3,(H2,23,24,27)/t20-/m1/s1
• InChIKey: CZUWYJGSJAXRTR-HXUWFJFHSA-N
• XLogP: 2.97
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.44
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4S)-4-[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 1104734) is ethyl (4S)-4-[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4S)-4-[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4S)-4-[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)COc1ccc2ccccc2c1[C@@H]1NC(=O)NC(C)=C1C(=O)OCC.

What is the InChIKey of ethyl (4S)-4-[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is CZUWYJGSJAXRTR-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-4-28-17(25)12-30-16-11-10-14-8-6-7-9-15(14)19(16)20-18(21(26)29-5-2)13(3)23-22(27)24-20/h6-11,20H,4-5,12H2,1-3H3,(H2,23,24,27)/t20-/m1/s1.

What are the key properties of ethyl (4S)-4-[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4S)-4-[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 412.44 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 1104734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).