propan-2-yl 4-(3,5-dibromo-2,4-dihydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H20Br2N2O5 — CID 110847409

About propan-2-yl 4-(3,5-dibromo-2,4-dihydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

propan-2-yl 4-(3,5-dibromo-2,4-dihydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110847409) has the molecular formula C17H20Br2N2O5 and a molecular weight of 492.16 g/mol. Its IUPAC name is propan-2-yl 4-(3,5-dibromo-2,4-dihydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-(3,5-dibromo-2,4-dihydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110847409
• Molecular Formula: C17H20Br2N2O5
• Molecular Weight: 492.16 g/mol
• Exact Mass: 489.97
• IUPAC Name: propan-2-yl 4-(3,5-dibromo-2,4-dihydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CC(C)OC(=O)C1=C(C(C)C)NC(=O)NC1c1cc(Br)c(O)c(Br)c1O
• InChI: InChI=1S/C17H20Br2N2O5/c1-6(2)12-10(16(24)26-7(3)4)13(21-17(25)20-12)8-5-9(18)15(23)11(19)14(8)22/h5-7,13,22-23H,1-4H3,(H2,20,21,25)
• InChIKey: GRFJKLYMFURHSR-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 107.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.16
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 4-(3,5-dibromo-2,4-dihydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110847409) is propan-2-yl 4-(3,5-dibromo-2,4-dihydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for propan-2-yl 4-(3,5-dibromo-2,4-dihydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC(C)OC(=O)C1=C(C(C)C)NC(=O)NC1c1cc(Br)c(O)c(Br)c1O.

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

The InChIKey is GRFJKLYMFURHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Br2N2O5/c1-6(2)12-10(16(24)26-7(3)4)13(21-17(25)20-12)8-5-9(18)15(23)11(19)14(8)22/h5-7,13,22-23H,1-4H3,(H2,20,21,25).

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

propan-2-yl 4-(3,5-dibromo-2,4-dihydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 492.16 g/mol, XLogP of 3.84, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-(3,5-dibromo-2,4-dihydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110847409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).