methyl 4-[6-(3-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate

C24H20BrClN2O3 — CID 3253215

IUPACmethyl 4-[6-(3-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2NC(c3cccc(Br)c3)=CC(c3cc(Cl)ccc3O)N2)cc1
InChIInChI=1S/C24H20BrClN2O3/c1-31-24(30)15-7-5-14(6-8-15)23-27-20(16-3-2-4-17(25)11-16)13-21(28-23)19-12-18(26)9-10-22(19)29/h2-13,21,23,27-29H,1H3
InChIKeyHEWJRGLNQPKWDY-UHFFFAOYSA-N
MW499.79 g/mol
LogP5.57
Rot. Bonds4

About methyl 4-[6-(3-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate

methyl 4-[6-(3-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate (PubChem CID 3253215) has the molecular formula C24H20BrClN2O3 and a molecular weight of 499.79 g/mol. Its IUPAC name is methyl 4-[6-(3-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-(3-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate
PubChem CID3253215
Molecular FormulaC24H20BrClN2O3
Molecular Weight499.79 g/mol
Exact Mass498.03
IUPAC Namemethyl 4-[6-(3-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2NC(c3cccc(Br)c3)=CC(c3cc(Cl)ccc3O)N2)cc1
InChIInChI=1S/C24H20BrClN2O3/c1-31-24(30)15-7-5-14(6-8-15)23-27-20(16-3-2-4-17(25)11-16)13-21(28-23)19-12-18(26)9-10-22(19)29/h2-13,21,23,27-29H,1H3
InChIKeyHEWJRGLNQPKWDY-UHFFFAOYSA-N
XLogP5.57
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.79
LogP ≤ 55.57
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-(3-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate with MolForge

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Related Compounds

2-[6-(3-bromophenyl)-2-(2,4-dichlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-4-chlorophenol
CID 5199823
methyl 4-[6-(4-bromophenyl)-4-(2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate
CID 4660687
4-chloro-2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol
CID 3554639
4-chloro-2-[2-(2-chloro-6-fluorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol
CID 4606932
2-[6-(3-bromophenyl)-2-(3-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxyphenol
CID 5196541
methyl 4-[(6R,6aS,10aR)-2-chloro-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]benzoate
CID 154081190
methyl 2-(3-bromophenyl)-6-chloropyrimidine-4-carboxylate
CID 116862374
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
methyl 4-[5-(3-bromophenyl)-1,2,4-triazol-1-yl]benzoate
CID 1364759
methyl 5-(3-bromophenyl)-2-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
CID 82565527
methyl 2-(3-bromophenyl)-7-chloro-3H-benzimidazole-5-carboxylate
CID 91686704
methyl 4-(3-bromophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843357

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(3-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate?
The IUPAC name of methyl 4-[6-(3-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate (CID 3253215) is methyl 4-[6-(3-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[6-(3-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[6-(3-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate is COC(=O)c1ccc(C2NC(c3cccc(Br)c3)=CC(c3cc(Cl)ccc3O)N2)cc1.
What is the InChIKey of methyl 4-[6-(3-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate?
The InChIKey is HEWJRGLNQPKWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrClN2O3/c1-31-24(30)15-7-5-14(6-8-15)23-27-20(16-3-2-4-17(25)11-16)13-21(28-23)19-12-18(26)9-10-22(19)29/h2-13,21,23,27-29H,1H3.
What are the key properties of methyl 4-[6-(3-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate?
methyl 4-[6-(3-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate has a molecular weight of 499.79 g/mol, XLogP of 5.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(3-bromophenyl)-4-(5-chloro-2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate is sourced from PubChem (CID 3253215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).