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

C24H26Cl2N2O5 — CID 110847582

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

2-methylpropyl 4-[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110847582) has the molecular formula C24H26Cl2N2O5 and a molecular weight of 493.39 g/mol. Its IUPAC name is 2-methylpropyl 4-[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 4-[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110847582
• Molecular Formula: C24H26Cl2N2O5
• Molecular Weight: 493.39 g/mol
• Exact Mass: 492.12
• IUPAC Name: 2-methylpropyl 4-[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: COc1ccc(C2NC(=O)NC(C)=C2C(=O)OCC(C)C)cc1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H26Cl2N2O5/c1-13(2)11-33-23(29)21-14(3)27-24(30)28-22(21)16-6-8-19(31-4)20(10-16)32-12-15-5-7-17(25)18(26)9-15/h5-10,13,22H,11-12H2,1-4H3,(H2,27,28,30)
• InChIKey: HGRXDXNBZAECKW-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 2-methylpropyl 4-[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of 2-methylpropyl 4-[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110847582) is 2-methylpropyl 4-[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for 2-methylpropyl 4-[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1ccc(C2NC(=O)NC(C)=C2C(=O)OCC(C)C)cc1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is HGRXDXNBZAECKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N2O5/c1-13(2)11-33-23(29)21-14(3)27-24(30)28-22(21)16-6-8-19(31-4)20(10-16)32-12-15-5-7-17(25)18(26)9-15/h5-10,13,22H,11-12H2,1-4H3,(H2,27,28,30).

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

2-methylpropyl 4-[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]-6-methyl-2-oxo-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 2-methylpropyl 4-[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110847582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).