2-propan-2-yloxyethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

C18H23BrN2O6 — CID 170921404

IUPAC2-propan-2-yloxyethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc(C2NC(=O)N=C(C)C2C(=O)OCCOC(C)C)cc(Br)c1O
InChIInChI=1S/C18H23BrN2O6/c1-9(2)26-5-6-27-17(23)14-10(3)20-18(24)21-15(14)11-7-12(19)16(22)13(8-11)25-4/h7-9,14-15,22H,5-6H2,1-4H3,(H,21,24)
InChIKeyDWVVQWLJYKGGQV-UHFFFAOYSA-N
MW443.29 g/mol
LogP2.97
Rot. Bonds7

About 2-propan-2-yloxyethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

2-propan-2-yloxyethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 170921404) has the molecular formula C18H23BrN2O6 and a molecular weight of 443.29 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID170921404
Molecular FormulaC18H23BrN2O6
Molecular Weight443.29 g/mol
Exact Mass442.07
IUPAC Name2-propan-2-yloxyethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc(C2NC(=O)N=C(C)C2C(=O)OCCOC(C)C)cc(Br)c1O
InChIInChI=1S/C18H23BrN2O6/c1-9(2)26-5-6-27-17(23)14-10(3)20-18(24)21-15(14)11-7-12(19)16(22)13(8-11)25-4/h7-9,14-15,22H,5-6H2,1-4H3,(H,21,24)
InChIKeyDWVVQWLJYKGGQV-UHFFFAOYSA-N
XLogP2.97
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-propan-2-yloxyethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 170921404) is 2-propan-2-yloxyethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-propan-2-yloxyethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-propan-2-yloxyethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is COc1cc(C2NC(=O)N=C(C)C2C(=O)OCCOC(C)C)cc(Br)c1O.
What is the InChIKey of 2-propan-2-yloxyethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DWVVQWLJYKGGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O6/c1-9(2)26-5-6-27-17(23)14-10(3)20-18(24)21-15(14)11-7-12(19)16(22)13(8-11)25-4/h7-9,14-15,22H,5-6H2,1-4H3,(H,21,24).
What are the key properties of 2-propan-2-yloxyethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
2-propan-2-yloxyethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 443.29 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 170921404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).