2-[2-(3-bromo-4-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol

C24H24BrN2O2+ — CID 5202672

IUPAC2-[2-(3-bromo-4-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
SMILESCOc1ccc(C2NC(c3ccc(C)cc3)=CC(c3ccccc3O)[NH2+]2)cc1Br
InChIInChI=1S/C24H23BrN2O2/c1-15-7-9-16(10-8-15)20-14-21(18-5-3-4-6-22(18)28)27-24(26-20)17-11-12-23(29-2)19(25)13-17/h3-14,21,24,26-28H,1-2H3/p+1
InChIKeyZESNTWRCVYAEBB-UHFFFAOYSA-O
MW452.37 g/mol
LogP4.42
Rot. Bonds4

About 2-[2-(3-bromo-4-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol

2-[2-(3-bromo-4-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol (PubChem CID 5202672) has the molecular formula C24H24BrN2O2+ and a molecular weight of 452.37 g/mol. Its IUPAC name is 2-[2-(3-bromo-4-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol.

Molecular Properties

Compound Name2-[2-(3-bromo-4-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
PubChem CID5202672
Molecular FormulaC24H24BrN2O2+
Molecular Weight452.37 g/mol
Exact Mass451.10
IUPAC Name2-[2-(3-bromo-4-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
SMILESCOc1ccc(C2NC(c3ccc(C)cc3)=CC(c3ccccc3O)[NH2+]2)cc1Br
InChIInChI=1S/C24H23BrN2O2/c1-15-7-9-16(10-8-15)20-14-21(18-5-3-4-6-22(18)28)27-24(26-20)17-11-12-23(29-2)19(25)13-17/h3-14,21,24,26-28H,1-2H3/p+1
InChIKeyZESNTWRCVYAEBB-UHFFFAOYSA-O
XLogP4.42
TPSA58.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(3-bromo-4-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-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

Related Compounds

2-[2-(2-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
CID 4168411
4-bromo-2-[2-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
CID 4583601
2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 92698284
4-bromo-2-[2-(5-bromo-2-methoxyphenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
CID 4606935
2-[6-(1,3-benzodioxol-5-yl)-2-(5-bromo-2-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-4-chlorophenol
CID 5196546
2-[2-(4-chlorophenyl)-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
CID 4522351
2-bromo-1-methoxy-4-phenylbenzene;2-bromo-4-phenylphenol
CID 158310108
2-[(2R,6S)-2-(3-bromo-4-methoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
CID 94486174
(5R,10bR)-5-(3-bromo-4-methoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837794
2-[6-(4-chlorophenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
CID 5073305
(3aS,9bS)-4-(3-bromo-4-methoxyphenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 46367426
methyl 4-[6-(4-bromophenyl)-4-(2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate
CID 4660687

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-4-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?
The IUPAC name of 2-[2-(3-bromo-4-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol (CID 5202672) is 2-[2-(3-bromo-4-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol.
What is the SMILES notation for 2-[2-(3-bromo-4-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?
The canonical SMILES for 2-[2-(3-bromo-4-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol is COc1ccc(C2NC(c3ccc(C)cc3)=CC(c3ccccc3O)[NH2+]2)cc1Br.
What is the InChIKey of 2-[2-(3-bromo-4-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?
The InChIKey is ZESNTWRCVYAEBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23BrN2O2/c1-15-7-9-16(10-8-15)20-14-21(18-5-3-4-6-22(18)28)27-24(26-20)17-11-12-23(29-2)19(25)13-17/h3-14,21,24,26-28H,1-2H3/p+1.
What are the key properties of 2-[2-(3-bromo-4-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?
2-[2-(3-bromo-4-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol has a molecular weight of 452.37 g/mol, XLogP of 4.42, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-4-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol is sourced from PubChem (CID 5202672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).