2-[4-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol

C23H17BrClFN2O3 — CID 20970381

IUPAC2-[4-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1C1CC(c2ccc3c(c2)OCO3)=NC(c2ccc(F)c(Br)c2)N1
InChIInChI=1S/C23H17BrClFN2O3/c24-16-7-13(1-4-17(16)26)23-27-18(12-2-6-21-22(8-12)31-11-30-21)10-19(28-23)15-9-14(25)3-5-20(15)29/h1-9,19,23,28-29H,10-11H2
InChIKeyPWHOGYMLSRBVHI-UHFFFAOYSA-N
MW503.76 g/mol
LogP5.90
Rot. Bonds3

About 2-[4-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol

2-[4-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol (PubChem CID 20970381) has the molecular formula C23H17BrClFN2O3 and a molecular weight of 503.76 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol
PubChem CID20970381
Molecular FormulaC23H17BrClFN2O3
Molecular Weight503.76 g/mol
Exact Mass502.01
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1C1CC(c2ccc3c(c2)OCO3)=NC(c2ccc(F)c(Br)c2)N1
InChIInChI=1S/C23H17BrClFN2O3/c24-16-7-13(1-4-17(16)26)23-27-18(12-2-6-21-22(8-12)31-11-30-21)10-19(28-23)15-9-14(25)3-5-20(15)29/h1-9,19,23,28-29H,10-11H2
InChIKeyPWHOGYMLSRBVHI-UHFFFAOYSA-N
XLogP5.90
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.76
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-bromo-4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol (CID 20970381) is 2-[4-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol is Oc1ccc(Cl)cc1C1CC(c2ccc3c(c2)OCO3)=NC(c2ccc(F)c(Br)c2)N1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol?
The InChIKey is PWHOGYMLSRBVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrClFN2O3/c24-16-7-13(1-4-17(16)26)23-27-18(12-2-6-21-22(8-12)31-11-30-21)10-19(28-23)15-9-14(25)3-5-20(15)29/h1-9,19,23,28-29H,10-11H2.
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol?
2-[4-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol has a molecular weight of 503.76 g/mol, XLogP of 5.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol is sourced from PubChem (CID 20970381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).