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

C22H16Br3FN2O — CID 46374905

IUPAC4-bromo-2-[2-(3-bromo-4-fluorophenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESOc1ccc(Br)cc1C1CC(c2cccc(Br)c2)=NC(c2ccc(F)c(Br)c2)N1
InChIInChI=1S/C22H16Br3FN2O/c23-14-3-1-2-12(8-14)19-11-20(16-10-15(24)5-7-21(16)29)28-22(27-19)13-4-6-18(26)17(25)9-13/h1-10,20,22,28-29H,11H2
InChIKeyILURMRDPEDIQAK-UHFFFAOYSA-N
MW583.09 g/mol
LogP7.04
Rot. Bonds3

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

4-bromo-2-[2-(3-bromo-4-fluorophenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 46374905) has the molecular formula C22H16Br3FN2O and a molecular weight of 583.09 g/mol. Its IUPAC name is 4-bromo-2-[2-(3-bromo-4-fluorophenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[2-(3-bromo-4-fluorophenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
PubChem CID46374905
Molecular FormulaC22H16Br3FN2O
Molecular Weight583.09 g/mol
Exact Mass579.88
IUPAC Name4-bromo-2-[2-(3-bromo-4-fluorophenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESOc1ccc(Br)cc1C1CC(c2cccc(Br)c2)=NC(c2ccc(F)c(Br)c2)N1
InChIInChI=1S/C22H16Br3FN2O/c23-14-3-1-2-12(8-14)19-11-20(16-10-15(24)5-7-21(16)29)28-22(27-19)13-4-6-18(26)17(25)9-13/h1-10,20,22,28-29H,11H2
InChIKeyILURMRDPEDIQAK-UHFFFAOYSA-N
XLogP7.04
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.09
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-bromo-2-[2-(3-bromo-4-fluorophenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The IUPAC name of 4-bromo-2-[2-(3-bromo-4-fluorophenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 46374905) is 4-bromo-2-[2-(3-bromo-4-fluorophenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.
What is the SMILES notation for 4-bromo-2-[2-(3-bromo-4-fluorophenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The canonical SMILES for 4-bromo-2-[2-(3-bromo-4-fluorophenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is Oc1ccc(Br)cc1C1CC(c2cccc(Br)c2)=NC(c2ccc(F)c(Br)c2)N1.
What is the InChIKey of 4-bromo-2-[2-(3-bromo-4-fluorophenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The InChIKey is ILURMRDPEDIQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Br3FN2O/c23-14-3-1-2-12(8-14)19-11-20(16-10-15(24)5-7-21(16)29)28-22(27-19)13-4-6-18(26)17(25)9-13/h1-10,20,22,28-29H,11H2.
What are the key properties of 4-bromo-2-[2-(3-bromo-4-fluorophenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
4-bromo-2-[2-(3-bromo-4-fluorophenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 583.09 g/mol, XLogP of 7.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(3-bromo-4-fluorophenyl)-4-(3-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 46374905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).