2-[4-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol

C25H23BrN2O4 — CID 20970230

IUPAC2-[4-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
SMILESCCOc1cccc(C2CC(c3ccc4c(c3)OCO4)=NC(c3ccc(Br)cc3)N2)c1O
InChIInChI=1S/C25H23BrN2O4/c1-2-30-22-5-3-4-18(24(22)29)20-13-19(16-8-11-21-23(12-16)32-14-31-21)27-25(28-20)15-6-9-17(26)10-7-15/h3-12,20,25,28-29H,2,13-14H2,1H3
InChIKeyAPXXQDSDNPALMN-UHFFFAOYSA-N
MW495.37 g/mol
LogP5.50
Rot. Bonds5

About 2-[4-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol

2-[4-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (PubChem CID 20970230) has the molecular formula C25H23BrN2O4 and a molecular weight of 495.37 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
PubChem CID20970230
Molecular FormulaC25H23BrN2O4
Molecular Weight495.37 g/mol
Exact Mass494.08
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
SMILESCCOc1cccc(C2CC(c3ccc4c(c3)OCO4)=NC(c3ccc(Br)cc3)N2)c1O
InChIInChI=1S/C25H23BrN2O4/c1-2-30-22-5-3-4-18(24(22)29)20-13-19(16-8-11-21-23(12-16)32-14-31-21)27-25(28-20)15-6-9-17(26)10-7-15/h3-12,20,25,28-29H,2,13-14H2,1H3
InChIKeyAPXXQDSDNPALMN-UHFFFAOYSA-N
XLogP5.50
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.37
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[4-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (CID 20970230) is 2-[4-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol is CCOc1cccc(C2CC(c3ccc4c(c3)OCO4)=NC(c3ccc(Br)cc3)N2)c1O.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?
The InChIKey is APXXQDSDNPALMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O4/c1-2-30-22-5-3-4-18(24(22)29)20-13-19(16-8-11-21-23(12-16)32-14-31-21)27-25(28-20)15-6-9-17(26)10-7-15/h3-12,20,25,28-29H,2,13-14H2,1H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?
2-[4-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol has a molecular weight of 495.37 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol is sourced from PubChem (CID 20970230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).