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

C15H17BrN2O5 — CID 647200

IUPACethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C15H17BrN2O5/c1-4-23-14(20)11-7(2)17-15(21)18-12(11)8-5-9(16)13(19)10(6-8)22-3/h5-6,12,19H,4H2,1-3H3,(H2,17,18,21)
InChIKeyOPKHCZFKJKYICX-UHFFFAOYSA-N
MW385.21 g/mol
LogP2.35
Rot. Bonds4

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

ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 647200) has the molecular formula C15H17BrN2O5 and a molecular weight of 385.21 g/mol. Its IUPAC name is ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID647200
Molecular FormulaC15H17BrN2O5
Molecular Weight385.21 g/mol
Exact Mass384.03
IUPAC Nameethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C15H17BrN2O5/c1-4-23-14(20)11-7(2)17-15(21)18-12(11)8-5-9(16)13(19)10(6-8)22-3/h5-6,12,19H,4H2,1-3H3,(H2,17,18,21)
InChIKeyOPKHCZFKJKYICX-UHFFFAOYSA-N
XLogP2.35
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.21
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 647200) is ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)NC1c1cc(Br)c(O)c(OC)c1.
What is the InChIKey of ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OPKHCZFKJKYICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O5/c1-4-23-14(20)11-7(2)17-15(21)18-12(11)8-5-9(16)13(19)10(6-8)22-3/h5-6,12,19H,4H2,1-3H3,(H2,17,18,21).
What are the key properties of ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 385.21 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 647200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).