methyl (4R)-4-[4-[2-[2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H20Br2N4O7 — CID 129439365

About methyl (4R)-4-[4-[2-[2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4R)-4-[4-[2-[2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 129439365) has the molecular formula C21H20Br2N4O7 and a molecular weight of 600.22 g/mol. Its IUPAC name is methyl (4R)-4-[4-[2-[2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-4-[4-[2-[2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 129439365
• Molecular Formula: C21H20Br2N4O7
• Molecular Weight: 600.22 g/mol
• Exact Mass: 597.97
• IUPAC Name: methyl (4R)-4-[4-[2-[2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)NN=Cc2cc(Br)c(Br)o2)c(OC)c1
• InChI: InChI=1S/C21H20Br2N4O7/c1-10-17(20(29)32-3)18(26-21(30)25-10)11-4-5-14(15(6-11)31-2)33-9-16(28)27-24-8-12-7-13(22)19(23)34-12/h4-8,18H,9H2,1-3H3,(H,27,28)(H2,25,26,30)/t18-/m1/s1
• InChIKey: LTHZCTZEWBCSAP-GOSISDBHSA-N
• XLogP: 3.14
• TPSA: 140.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.22
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[4-[2-[2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of methyl (4R)-4-[4-[2-[2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 129439365) is methyl (4R)-4-[4-[2-[2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for methyl (4R)-4-[4-[2-[2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for methyl (4R)-4-[4-[2-[2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)NN=Cc2cc(Br)c(Br)o2)c(OC)c1.

What is the InChIKey of methyl (4R)-4-[4-[2-[2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is LTHZCTZEWBCSAP-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20Br2N4O7/c1-10-17(20(29)32-3)18(26-21(30)25-10)11-4-5-14(15(6-11)31-2)33-9-16(28)27-24-8-12-7-13(22)19(23)34-12/h4-8,18H,9H2,1-3H3,(H,27,28)(H2,25,26,30)/t18-/m1/s1.

What are the key properties of methyl (4R)-4-[4-[2-[2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

methyl (4R)-4-[4-[2-[2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 600.22 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[4-[2-[2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 129439365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).