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

C21H25BrN2O2 — CID 20970198

IUPAC4-bromo-2-[4-(4-ethoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCCOc1ccc(C2=NC(C(C)C)NC(c3cc(Br)ccc3O)C2)cc1
InChIInChI=1S/C21H25BrN2O2/c1-4-26-16-8-5-14(6-9-16)18-12-19(24-21(23-18)13(2)3)17-11-15(22)7-10-20(17)25/h5-11,13,19,21,24-25H,4,12H2,1-3H3
InChIKeyDLTVNGKCSIWRRJ-UHFFFAOYSA-N
MW417.35 g/mol
LogP5.06
Rot. Bonds5

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

4-bromo-2-[4-(4-ethoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 20970198) has the molecular formula C21H25BrN2O2 and a molecular weight of 417.35 g/mol. Its IUPAC name is 4-bromo-2-[4-(4-ethoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[4-(4-ethoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
PubChem CID20970198
Molecular FormulaC21H25BrN2O2
Molecular Weight417.35 g/mol
Exact Mass416.11
IUPAC Name4-bromo-2-[4-(4-ethoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCCOc1ccc(C2=NC(C(C)C)NC(c3cc(Br)ccc3O)C2)cc1
InChIInChI=1S/C21H25BrN2O2/c1-4-26-16-8-5-14(6-9-16)18-12-19(24-21(23-18)13(2)3)17-11-15(22)7-10-20(17)25/h5-11,13,19,21,24-25H,4,12H2,1-3H3
InChIKeyDLTVNGKCSIWRRJ-UHFFFAOYSA-N
XLogP5.06
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.35
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 4-bromo-2-[4-(4-ethoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[4-(4-ethoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The IUPAC name of 4-bromo-2-[4-(4-ethoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 20970198) is 4-bromo-2-[4-(4-ethoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.
What is the SMILES notation for 4-bromo-2-[4-(4-ethoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The canonical SMILES for 4-bromo-2-[4-(4-ethoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is CCOc1ccc(C2=NC(C(C)C)NC(c3cc(Br)ccc3O)C2)cc1.
What is the InChIKey of 4-bromo-2-[4-(4-ethoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The InChIKey is DLTVNGKCSIWRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O2/c1-4-26-16-8-5-14(6-9-16)18-12-19(24-21(23-18)13(2)3)17-11-15(22)7-10-20(17)25/h5-11,13,19,21,24-25H,4,12H2,1-3H3.
What are the key properties of 4-bromo-2-[4-(4-ethoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
4-bromo-2-[4-(4-ethoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 417.35 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[4-(4-ethoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 20970198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).