methyl 4-[6-(4-bromophenyl)-4-(2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate

C24H21BrN2O3 — CID 4660687

IUPACmethyl 4-[6-(4-bromophenyl)-4-(2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2NC(c3ccc(Br)cc3)=CC(c3ccccc3O)N2)cc1
InChIInChI=1S/C24H21BrN2O3/c1-30-24(29)17-8-6-16(7-9-17)23-26-20(15-10-12-18(25)13-11-15)14-21(27-23)19-4-2-3-5-22(19)28/h2-14,21,23,26-28H,1H3
InChIKeyNJMYVZOQFMRJHN-UHFFFAOYSA-N
MW465.35 g/mol
LogP4.92
Rot. Bonds4

About methyl 4-[6-(4-bromophenyl)-4-(2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate

methyl 4-[6-(4-bromophenyl)-4-(2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate (PubChem CID 4660687) has the molecular formula C24H21BrN2O3 and a molecular weight of 465.35 g/mol. Its IUPAC name is methyl 4-[6-(4-bromophenyl)-4-(2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-(4-bromophenyl)-4-(2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate
PubChem CID4660687
Molecular FormulaC24H21BrN2O3
Molecular Weight465.35 g/mol
Exact Mass464.07
IUPAC Namemethyl 4-[6-(4-bromophenyl)-4-(2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2NC(c3ccc(Br)cc3)=CC(c3ccccc3O)N2)cc1
InChIInChI=1S/C24H21BrN2O3/c1-30-24(29)17-8-6-16(7-9-17)23-26-20(15-10-12-18(25)13-11-15)14-21(27-23)19-4-2-3-5-22(19)28/h2-14,21,23,26-28H,1H3
InChIKeyNJMYVZOQFMRJHN-UHFFFAOYSA-N
XLogP4.92
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[6-(4-bromophenyl)-4-(2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate with MolForge

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Related Compounds

methyl 4-[6-(3-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate
CID 3253215
ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate
CID 144872712
bromobenzene;methyl benzoate
CID 175243928
methyl 4-(2-hydroxyphenyl)benzoate
CID 4564856
methyl 4-(3-phenyl-3H-inden-1-yl)benzoate
CID 135027301
methyl 4-[(1S,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]benzoate
CID 177385810
methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)benzoate
CID 24904224
methyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate
CID 60685580
methyl 4-[[4,4,6,6-tetrakis(4-bromophenoxy)-2-(4-methoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate
CID 158364253
2-ethoxy-6-[6-(4-ethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenol
CID 5073453
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-[(2R,6S)-6-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-2-yl]benzoate
CID 94485793

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(4-bromophenyl)-4-(2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate?
The IUPAC name of methyl 4-[6-(4-bromophenyl)-4-(2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate (CID 4660687) is methyl 4-[6-(4-bromophenyl)-4-(2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[6-(4-bromophenyl)-4-(2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[6-(4-bromophenyl)-4-(2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate is COC(=O)c1ccc(C2NC(c3ccc(Br)cc3)=CC(c3ccccc3O)N2)cc1.
What is the InChIKey of methyl 4-[6-(4-bromophenyl)-4-(2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate?
The InChIKey is NJMYVZOQFMRJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O3/c1-30-24(29)17-8-6-16(7-9-17)23-26-20(15-10-12-18(25)13-11-15)14-21(27-23)19-4-2-3-5-22(19)28/h2-14,21,23,26-28H,1H3.
What are the key properties of methyl 4-[6-(4-bromophenyl)-4-(2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate?
methyl 4-[6-(4-bromophenyl)-4-(2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate has a molecular weight of 465.35 g/mol, XLogP of 4.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(4-bromophenyl)-4-(2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate is sourced from PubChem (CID 4660687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).