2-methylpropyl 4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C25H29ClN2O5 — CID 110847254

About 2-methylpropyl 4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-methylpropyl 4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110847254) has the molecular formula C25H29ClN2O5 and a molecular weight of 472.97 g/mol. Its IUPAC name is 2-methylpropyl 4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110847254
• Molecular Formula: C25H29ClN2O5
• Molecular Weight: 472.97 g/mol
• Exact Mass: 472.18
• IUPAC Name: 2-methylpropyl 4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOc1cc(C2NC(=O)NC(C)=C2C(=O)OCC(C)C)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C25H29ClN2O5/c1-5-31-21-12-17(10-11-20(21)32-14-18-8-6-7-9-19(18)26)23-22(16(4)27-25(30)28-23)24(29)33-13-15(2)3/h6-12,15,23H,5,13-14H2,1-4H3,(H2,27,28,30)
• InChIKey: JIMZJYNSXAJUGZ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.97
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of 2-methylpropyl 4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110847254) is 2-methylpropyl 4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for 2-methylpropyl 4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for 2-methylpropyl 4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1cc(C2NC(=O)NC(C)=C2C(=O)OCC(C)C)ccc1OCc1ccccc1Cl.

What is the InChIKey of 2-methylpropyl 4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is JIMZJYNSXAJUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O5/c1-5-31-21-12-17(10-11-20(21)32-14-18-8-6-7-9-19(18)26)23-22(16(4)27-25(30)28-23)24(29)33-13-15(2)3/h6-12,15,23H,5,13-14H2,1-4H3,(H2,27,28,30).

What are the key properties of 2-methylpropyl 4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

2-methylpropyl 4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 472.97 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110847254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).