ethyl 4-(5-bromo-2-hydroxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H21BrN2O4 — CID 110844008

IUPACethyl 4-(5-bromo-2-hydroxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OCC)C(c2cc(Br)ccc2O)NC(=O)N1
InChIInChI=1S/C17H21BrN2O4/c1-3-5-6-12-14(16(22)24-4-2)15(20-17(23)19-12)11-9-10(18)7-8-13(11)21/h7-9,15,21H,3-6H2,1-2H3,(H2,19,20,23)
InChIKeyCZCRSKFMZLZMSK-UHFFFAOYSA-N
MW397.27 g/mol
LogP3.52
Rot. Bonds6

About ethyl 4-(5-bromo-2-hydroxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(5-bromo-2-hydroxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110844008) has the molecular formula C17H21BrN2O4 and a molecular weight of 397.27 g/mol. Its IUPAC name is ethyl 4-(5-bromo-2-hydroxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-bromo-2-hydroxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110844008
Molecular FormulaC17H21BrN2O4
Molecular Weight397.27 g/mol
Exact Mass396.07
IUPAC Nameethyl 4-(5-bromo-2-hydroxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OCC)C(c2cc(Br)ccc2O)NC(=O)N1
InChIInChI=1S/C17H21BrN2O4/c1-3-5-6-12-14(16(22)24-4-2)15(20-17(23)19-12)11-9-10(18)7-8-13(11)21/h7-9,15,21H,3-6H2,1-2H3,(H2,19,20,23)
InChIKeyCZCRSKFMZLZMSK-UHFFFAOYSA-N
XLogP3.52
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-bromo-2-hydroxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(5-bromo-2-hydroxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110844008) is ethyl 4-(5-bromo-2-hydroxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(5-bromo-2-hydroxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(5-bromo-2-hydroxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCC1=C(C(=O)OCC)C(c2cc(Br)ccc2O)NC(=O)N1.
What is the InChIKey of ethyl 4-(5-bromo-2-hydroxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CZCRSKFMZLZMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O4/c1-3-5-6-12-14(16(22)24-4-2)15(20-17(23)19-12)11-9-10(18)7-8-13(11)21/h7-9,15,21H,3-6H2,1-2H3,(H2,19,20,23).
What are the key properties of ethyl 4-(5-bromo-2-hydroxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(5-bromo-2-hydroxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 397.27 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-bromo-2-hydroxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110844008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).