4-bromo-2-[6-(4-ethylphenyl)-2-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-pyrimidin-4-yl]phenol

C23H29BrN2O — CID 5065191

IUPAC4-bromo-2-[6-(4-ethylphenyl)-2-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-pyrimidin-4-yl]phenol
SMILESCCc1ccc(C2=CC(c3cc(Br)ccc3O)NC(C)(CC(C)C)N2)cc1
InChIInChI=1S/C23H29BrN2O/c1-5-16-6-8-17(9-7-16)20-13-21(19-12-18(24)10-11-22(19)27)26-23(4,25-20)14-15(2)3/h6-13,15,21,25-27H,5,14H2,1-4H3
InChIKeyVRHGVNXKWBIDCE-UHFFFAOYSA-N
MW429.40 g/mol
LogP5.75
Rot. Bonds5

About 4-bromo-2-[6-(4-ethylphenyl)-2-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-pyrimidin-4-yl]phenol

4-bromo-2-[6-(4-ethylphenyl)-2-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-pyrimidin-4-yl]phenol (PubChem CID 5065191) has the molecular formula C23H29BrN2O and a molecular weight of 429.40 g/mol. Its IUPAC name is 4-bromo-2-[6-(4-ethylphenyl)-2-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-pyrimidin-4-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[6-(4-ethylphenyl)-2-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-pyrimidin-4-yl]phenol
PubChem CID5065191
Molecular FormulaC23H29BrN2O
Molecular Weight429.40 g/mol
Exact Mass428.15
IUPAC Name4-bromo-2-[6-(4-ethylphenyl)-2-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-pyrimidin-4-yl]phenol
SMILESCCc1ccc(C2=CC(c3cc(Br)ccc3O)NC(C)(CC(C)C)N2)cc1
InChIInChI=1S/C23H29BrN2O/c1-5-16-6-8-17(9-7-16)20-13-21(19-12-18(24)10-11-22(19)27)26-23(4,25-20)14-15(2)3/h6-13,15,21,25-27H,5,14H2,1-4H3
InChIKeyVRHGVNXKWBIDCE-UHFFFAOYSA-N
XLogP5.75
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.40
LogP ≤ 55.75
H-Bond Donors ≤ 53
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-[6-(4-ethylphenyl)-2-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-pyrimidin-4-yl]phenol?
The IUPAC name of 4-bromo-2-[6-(4-ethylphenyl)-2-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-pyrimidin-4-yl]phenol (CID 5065191) is 4-bromo-2-[6-(4-ethylphenyl)-2-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-pyrimidin-4-yl]phenol.
What is the SMILES notation for 4-bromo-2-[6-(4-ethylphenyl)-2-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-pyrimidin-4-yl]phenol?
The canonical SMILES for 4-bromo-2-[6-(4-ethylphenyl)-2-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-pyrimidin-4-yl]phenol is CCc1ccc(C2=CC(c3cc(Br)ccc3O)NC(C)(CC(C)C)N2)cc1.
What is the InChIKey of 4-bromo-2-[6-(4-ethylphenyl)-2-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-pyrimidin-4-yl]phenol?
The InChIKey is VRHGVNXKWBIDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O/c1-5-16-6-8-17(9-7-16)20-13-21(19-12-18(24)10-11-22(19)27)26-23(4,25-20)14-15(2)3/h6-13,15,21,25-27H,5,14H2,1-4H3.
What are the key properties of 4-bromo-2-[6-(4-ethylphenyl)-2-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-pyrimidin-4-yl]phenol?
4-bromo-2-[6-(4-ethylphenyl)-2-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-pyrimidin-4-yl]phenol has a molecular weight of 429.40 g/mol, XLogP of 5.75, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[6-(4-ethylphenyl)-2-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-pyrimidin-4-yl]phenol is sourced from PubChem (CID 5065191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).