4-bromo-2-[4-(4-methylphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

C20H23BrN2O — CID 20970155

IUPAC4-bromo-2-[4-(4-methylphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCc1ccc(C2=NC(C(C)C)NC(c3cc(Br)ccc3O)C2)cc1
InChIInChI=1S/C20H23BrN2O/c1-12(2)20-22-17(14-6-4-13(3)5-7-14)11-18(23-20)16-10-15(21)8-9-19(16)24/h4-10,12,18,20,23-24H,11H2,1-3H3
InChIKeyQCAOPKFFIRDREG-UHFFFAOYSA-N
MW387.32 g/mol
LogP4.97
Rot. Bonds3

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

4-bromo-2-[4-(4-methylphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 20970155) has the molecular formula C20H23BrN2O and a molecular weight of 387.32 g/mol. Its IUPAC name is 4-bromo-2-[4-(4-methylphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[4-(4-methylphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
PubChem CID20970155
Molecular FormulaC20H23BrN2O
Molecular Weight387.32 g/mol
Exact Mass386.10
IUPAC Name4-bromo-2-[4-(4-methylphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCc1ccc(C2=NC(C(C)C)NC(c3cc(Br)ccc3O)C2)cc1
InChIInChI=1S/C20H23BrN2O/c1-12(2)20-22-17(14-6-4-13(3)5-7-14)11-18(23-20)16-10-15(21)8-9-19(16)24/h4-10,12,18,20,23-24H,11H2,1-3H3
InChIKeyQCAOPKFFIRDREG-UHFFFAOYSA-N
XLogP4.97
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 54.97
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-methylphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The IUPAC name of 4-bromo-2-[4-(4-methylphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 20970155) is 4-bromo-2-[4-(4-methylphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.
What is the SMILES notation for 4-bromo-2-[4-(4-methylphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The canonical SMILES for 4-bromo-2-[4-(4-methylphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is Cc1ccc(C2=NC(C(C)C)NC(c3cc(Br)ccc3O)C2)cc1.
What is the InChIKey of 4-bromo-2-[4-(4-methylphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The InChIKey is QCAOPKFFIRDREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O/c1-12(2)20-22-17(14-6-4-13(3)5-7-14)11-18(23-20)16-10-15(21)8-9-19(16)24/h4-10,12,18,20,23-24H,11H2,1-3H3.
What are the key properties of 4-bromo-2-[4-(4-methylphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
4-bromo-2-[4-(4-methylphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 387.32 g/mol, XLogP of 4.97, 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-methylphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 20970155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).