methyl 6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate

C19H17BrN2O4 — CID 46839013

IUPACmethyl 6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2)C(=O)NC1c1cc(Br)ccc1O
InChIInChI=1S/C19H17BrN2O4/c1-11-16(18(24)26-2)17(14-10-12(20)8-9-15(14)23)21-19(25)22(11)13-6-4-3-5-7-13/h3-10,17,23H,1-2H3,(H,21,25)
InChIKeyFPNYOVVVXANIMU-UHFFFAOYSA-N
MW417.26 g/mol
LogP3.87
Rot. Bonds3

About methyl 6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate

methyl 6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 46839013) has the molecular formula C19H17BrN2O4 and a molecular weight of 417.26 g/mol. Its IUPAC name is methyl 6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID46839013
Molecular FormulaC19H17BrN2O4
Molecular Weight417.26 g/mol
Exact Mass416.04
IUPAC Namemethyl 6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2)C(=O)NC1c1cc(Br)ccc1O
InChIInChI=1S/C19H17BrN2O4/c1-11-16(18(24)26-2)17(14-10-12(20)8-9-15(14)23)21-19(25)22(11)13-6-4-3-5-7-13/h3-10,17,23H,1-2H3,(H,21,25)
InChIKeyFPNYOVVVXANIMU-UHFFFAOYSA-N
XLogP3.87
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 53.87
H-Bond Donors ≤ 52
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 methyl 6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 46839013) is methyl 6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(c2ccccc2)C(=O)NC1c1cc(Br)ccc1O.
What is the InChIKey of methyl 6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is FPNYOVVVXANIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O4/c1-11-16(18(24)26-2)17(14-10-12(20)8-9-15(14)23)21-19(25)22(11)13-6-4-3-5-7-13/h3-10,17,23H,1-2H3,(H,21,25).
What are the key properties of methyl 6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate?
methyl 6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 417.26 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 46839013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).