butan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H23BrN2O5 — CID 3314986

IUPACbutan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1cc(C2NC(=O)NC(C)=C2C(=O)OC(C)CC)cc(Br)c1O
InChIInChI=1S/C18H23BrN2O5/c1-5-9(3)26-17(23)14-10(4)20-18(24)21-15(14)11-7-12(19)16(22)13(8-11)25-6-2/h7-9,15,22H,5-6H2,1-4H3,(H2,20,21,24)
InChIKeyONBLJPMYJKPZAU-UHFFFAOYSA-N
MW427.30 g/mol
LogP3.52
Rot. Bonds6

About butan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

butan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3314986) has the molecular formula C18H23BrN2O5 and a molecular weight of 427.30 g/mol. Its IUPAC name is butan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3314986
Molecular FormulaC18H23BrN2O5
Molecular Weight427.30 g/mol
Exact Mass426.08
IUPAC Namebutan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1cc(C2NC(=O)NC(C)=C2C(=O)OC(C)CC)cc(Br)c1O
InChIInChI=1S/C18H23BrN2O5/c1-5-9(3)26-17(23)14-10(4)20-18(24)21-15(14)11-7-12(19)16(22)13(8-11)25-6-2/h7-9,15,22H,5-6H2,1-4H3,(H2,20,21,24)
InChIKeyONBLJPMYJKPZAU-UHFFFAOYSA-N
XLogP3.52
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of butan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3314986) is butan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for butan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for butan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1cc(C2NC(=O)NC(C)=C2C(=O)OC(C)CC)cc(Br)c1O.
What is the InChIKey of butan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ONBLJPMYJKPZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O5/c1-5-9(3)26-17(23)14-10(4)20-18(24)21-15(14)11-7-12(19)16(22)13(8-11)25-6-2/h7-9,15,22H,5-6H2,1-4H3,(H2,20,21,24).
What are the key properties of butan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
butan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 427.30 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3314986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).