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

C21H25BrN2O — CID 15999177

IUPAC4-bromo-2-[4-(4-ethylphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCCc1ccc(C2=NC(C(C)C)NC(c3cc(Br)ccc3O)C2)cc1
InChIInChI=1S/C21H25BrN2O/c1-4-14-5-7-15(8-6-14)18-12-19(24-21(23-18)13(2)3)17-11-16(22)9-10-20(17)25/h5-11,13,19,21,24-25H,4,12H2,1-3H3
InChIKeySGSSSPWKJGSXRN-UHFFFAOYSA-N
MW401.35 g/mol
LogP5.22
Rot. Bonds4

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

4-bromo-2-[4-(4-ethylphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 15999177) has the molecular formula C21H25BrN2O and a molecular weight of 401.35 g/mol. Its IUPAC name is 4-bromo-2-[4-(4-ethylphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[4-(4-ethylphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
PubChem CID15999177
Molecular FormulaC21H25BrN2O
Molecular Weight401.35 g/mol
Exact Mass400.12
IUPAC Name4-bromo-2-[4-(4-ethylphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCCc1ccc(C2=NC(C(C)C)NC(c3cc(Br)ccc3O)C2)cc1
InChIInChI=1S/C21H25BrN2O/c1-4-14-5-7-15(8-6-14)18-12-19(24-21(23-18)13(2)3)17-11-16(22)9-10-20(17)25/h5-11,13,19,21,24-25H,4,12H2,1-3H3
InChIKeySGSSSPWKJGSXRN-UHFFFAOYSA-N
XLogP5.22
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.35
LogP ≤ 55.22
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-ethylphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The IUPAC name of 4-bromo-2-[4-(4-ethylphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 15999177) is 4-bromo-2-[4-(4-ethylphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.
What is the SMILES notation for 4-bromo-2-[4-(4-ethylphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The canonical SMILES for 4-bromo-2-[4-(4-ethylphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is CCc1ccc(C2=NC(C(C)C)NC(c3cc(Br)ccc3O)C2)cc1.
What is the InChIKey of 4-bromo-2-[4-(4-ethylphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The InChIKey is SGSSSPWKJGSXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O/c1-4-14-5-7-15(8-6-14)18-12-19(24-21(23-18)13(2)3)17-11-16(22)9-10-20(17)25/h5-11,13,19,21,24-25H,4,12H2,1-3H3.
What are the key properties of 4-bromo-2-[4-(4-ethylphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
4-bromo-2-[4-(4-ethylphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 401.35 g/mol, XLogP of 5.22, 4 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-ethylphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 15999177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).