ethyl 4-[(2,3-dimethylphenoxy)methyl]-3-ethyl-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C25H30N2O5 — CID 46003108

About ethyl 4-[(2,3-dimethylphenoxy)methyl]-3-ethyl-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl 4-[(2,3-dimethylphenoxy)methyl]-3-ethyl-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 46003108) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is ethyl 4-[(2,3-dimethylphenoxy)methyl]-3-ethyl-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(2,3-dimethylphenoxy)methyl]-3-ethyl-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 46003108
• Molecular Formula: C25H30N2O5
• Molecular Weight: 438.52 g/mol
• Exact Mass: 438.22
• IUPAC Name: ethyl 4-[(2,3-dimethylphenoxy)methyl]-3-ethyl-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(COc2cccc(C)c2C)N(CC)C(=O)NC1c1cccc(OC)c1
• InChI: InChI=1S/C25H30N2O5/c1-6-27-20(15-32-21-13-8-10-16(3)17(21)4)22(24(28)31-7-2)23(26-25(27)29)18-11-9-12-19(14-18)30-5/h8-14,23H,6-7,15H2,1-5H3,(H,26,29)
• InChIKey: WZFJOIKUBBVTCW-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.52
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,3-dimethylphenoxy)methyl]-3-ethyl-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-[(2,3-dimethylphenoxy)methyl]-3-ethyl-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 46003108) is ethyl 4-[(2,3-dimethylphenoxy)methyl]-3-ethyl-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-[(2,3-dimethylphenoxy)methyl]-3-ethyl-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-[(2,3-dimethylphenoxy)methyl]-3-ethyl-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(COc2cccc(C)c2C)N(CC)C(=O)NC1c1cccc(OC)c1.

What is the InChIKey of ethyl 4-[(2,3-dimethylphenoxy)methyl]-3-ethyl-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is WZFJOIKUBBVTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-6-27-20(15-32-21-13-8-10-16(3)17(21)4)22(24(28)31-7-2)23(26-25(27)29)18-11-9-12-19(14-18)30-5/h8-14,23H,6-7,15H2,1-5H3,(H,26,29).

What are the key properties of ethyl 4-[(2,3-dimethylphenoxy)methyl]-3-ethyl-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

ethyl 4-[(2,3-dimethylphenoxy)methyl]-3-ethyl-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 438.52 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(2,3-dimethylphenoxy)methyl]-3-ethyl-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 46003108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).