methyl 4-(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H22Br2N2O5 — CID 4091351

About methyl 4-(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 4-(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 4091351) has the molecular formula C18H22Br2N2O5 and a molecular weight of 506.19 g/mol. Its IUPAC name is methyl 4-(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 4091351
• Molecular Formula: C18H22Br2N2O5
• Molecular Weight: 506.19 g/mol
• Exact Mass: 503.99
• IUPAC Name: methyl 4-(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOc1cc(C2NC(=O)NC(C)=C2C(=O)OC)c(Br)c(Br)c1OC(C)C
• InChI: InChI=1S/C18H22Br2N2O5/c1-6-26-11-7-10(13(19)14(20)16(11)27-8(2)3)15-12(17(23)25-5)9(4)21-18(24)22-15/h7-8,15H,6H2,1-5H3,(H2,21,22,24)
• InChIKey: ZOFZANLXMYAIGY-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.19
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 4091351) is methyl 4-(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1cc(C2NC(=O)NC(C)=C2C(=O)OC)c(Br)c(Br)c1OC(C)C.

What is the InChIKey of methyl 4-(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is ZOFZANLXMYAIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Br2N2O5/c1-6-26-11-7-10(13(19)14(20)16(11)27-8(2)3)15-12(17(23)25-5)9(4)21-18(24)22-15/h7-8,15H,6H2,1-5H3,(H2,21,22,24).

What are the key properties of methyl 4-(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

methyl 4-(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 506.19 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 4091351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).