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

C24H26Cl2N2O5 — CID 110847696

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

methyl 4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110847696) has the molecular formula C24H26Cl2N2O5 and a molecular weight of 493.39 g/mol. Its IUPAC name is methyl 4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110847696
• Molecular Formula: C24H26Cl2N2O5
• Molecular Weight: 493.39 g/mol
• Exact Mass: 492.12
• IUPAC Name: methyl 4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOc1cc(C2NC(=O)NC(C(C)C)=C2C(=O)OC)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C24H26Cl2N2O5/c1-5-32-19-10-14(7-9-18(19)33-12-15-6-8-16(25)11-17(15)26)22-20(23(29)31-4)21(13(2)3)27-24(30)28-22/h6-11,13,22H,5,12H2,1-4H3,(H2,27,28,30)
• InChIKey: UCEOOLZAXSWNSM-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.39
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl 4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110847696) is methyl 4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1cc(C2NC(=O)NC(C(C)C)=C2C(=O)OC)ccc1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is UCEOOLZAXSWNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N2O5/c1-5-32-19-10-14(7-9-18(19)33-12-15-6-8-16(25)11-17(15)26)22-20(23(29)31-4)21(13(2)3)27-24(30)28-22/h6-11,13,22H,5,12H2,1-4H3,(H2,27,28,30).

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

methyl 4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 493.39 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110847696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).