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

C22H17Br2FN2O — CID 20970324

IUPAC4-bromo-2-[4-(4-bromophenyl)-2-(2-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESOc1ccc(Br)cc1C1CC(c2ccc(Br)cc2)=NC(c2ccccc2F)N1
InChIInChI=1S/C22H17Br2FN2O/c23-14-7-5-13(6-8-14)19-12-20(17-11-15(24)9-10-21(17)28)27-22(26-19)16-3-1-2-4-18(16)25/h1-11,20,22,27-28H,12H2
InChIKeyMBKVWAPSQVSDRB-UHFFFAOYSA-N
MW504.20 g/mol
LogP6.28
Rot. Bonds3

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

4-bromo-2-[4-(4-bromophenyl)-2-(2-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 20970324) has the molecular formula C22H17Br2FN2O and a molecular weight of 504.20 g/mol. Its IUPAC name is 4-bromo-2-[4-(4-bromophenyl)-2-(2-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[4-(4-bromophenyl)-2-(2-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
PubChem CID20970324
Molecular FormulaC22H17Br2FN2O
Molecular Weight504.20 g/mol
Exact Mass501.97
IUPAC Name4-bromo-2-[4-(4-bromophenyl)-2-(2-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESOc1ccc(Br)cc1C1CC(c2ccc(Br)cc2)=NC(c2ccccc2F)N1
InChIInChI=1S/C22H17Br2FN2O/c23-14-7-5-13(6-8-14)19-12-20(17-11-15(24)9-10-21(17)28)27-22(26-19)16-3-1-2-4-18(16)25/h1-11,20,22,27-28H,12H2
InChIKeyMBKVWAPSQVSDRB-UHFFFAOYSA-N
XLogP6.28
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.20
LogP ≤ 56.28
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-[4-(4-bromophenyl)-2-(2-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The IUPAC name of 4-bromo-2-[4-(4-bromophenyl)-2-(2-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 20970324) is 4-bromo-2-[4-(4-bromophenyl)-2-(2-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.
What is the SMILES notation for 4-bromo-2-[4-(4-bromophenyl)-2-(2-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The canonical SMILES for 4-bromo-2-[4-(4-bromophenyl)-2-(2-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is Oc1ccc(Br)cc1C1CC(c2ccc(Br)cc2)=NC(c2ccccc2F)N1.
What is the InChIKey of 4-bromo-2-[4-(4-bromophenyl)-2-(2-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The InChIKey is MBKVWAPSQVSDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Br2FN2O/c23-14-7-5-13(6-8-14)19-12-20(17-11-15(24)9-10-21(17)28)27-22(26-19)16-3-1-2-4-18(16)25/h1-11,20,22,27-28H,12H2.
What are the key properties of 4-bromo-2-[4-(4-bromophenyl)-2-(2-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
4-bromo-2-[4-(4-bromophenyl)-2-(2-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 504.20 g/mol, XLogP of 6.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[4-(4-bromophenyl)-2-(2-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 20970324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).