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

C23H21BrFN2O2+ — CID 4583601

IUPAC4-bromo-2-[2-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
SMILESCOc1ccc(C2=CC(c3cc(Br)ccc3O)[NH2+]C(c3ccc(F)cc3)N2)cc1
InChIInChI=1S/C23H20BrFN2O2/c1-29-18-9-4-14(5-10-18)20-13-21(19-12-16(24)6-11-22(19)28)27-23(26-20)15-2-7-17(25)8-3-15/h2-13,21,23,26-28H,1H3/p+1
InChIKeyFKJSQZIWKUXWDI-UHFFFAOYSA-O
MW456.34 g/mol
LogP4.25
Rot. Bonds4

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

4-bromo-2-[2-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol (PubChem CID 4583601) has the molecular formula C23H21BrFN2O2+ and a molecular weight of 456.34 g/mol. Its IUPAC name is 4-bromo-2-[2-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[2-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
PubChem CID4583601
Molecular FormulaC23H21BrFN2O2+
Molecular Weight456.34 g/mol
Exact Mass455.08
IUPAC Name4-bromo-2-[2-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
SMILESCOc1ccc(C2=CC(c3cc(Br)ccc3O)[NH2+]C(c3ccc(F)cc3)N2)cc1
InChIInChI=1S/C23H20BrFN2O2/c1-29-18-9-4-14(5-10-18)20-13-21(19-12-16(24)6-11-22(19)28)27-23(26-20)15-2-7-17(25)8-3-15/h2-13,21,23,26-28H,1H3/p+1
InChIKeyFKJSQZIWKUXWDI-UHFFFAOYSA-O
XLogP4.25
TPSA58.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 54.25
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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Related Compounds

4-bromo-2-[2-(4-bromophenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
CID 4168405
4-bromo-2-[2-(5-bromo-2-methoxyphenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
CID 4606935
2-[2-(3-chlorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
CID 4603809
4-bromo-2-[6-(4-ethylphenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
CID 5239873
2-[2-(3-bromo-4-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
CID 5202672
4-bromo-2-[6-(4-ethylphenyl)-2-propan-2-yl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
CID 3653392
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-(2-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
CID 4168411
4-bromo-2-[6-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-pyrimidin-3-ium-4-yl]phenol
CID 3687549
4-bromo-2-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol
CID 4522362
2-[(2R,6S)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol
CID 7336211
2-[2,6-bis(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
CID 3435687

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?
The IUPAC name of 4-bromo-2-[2-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol (CID 4583601) is 4-bromo-2-[2-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol.
What is the SMILES notation for 4-bromo-2-[2-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?
The canonical SMILES for 4-bromo-2-[2-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol is COc1ccc(C2=CC(c3cc(Br)ccc3O)[NH2+]C(c3ccc(F)cc3)N2)cc1.
What is the InChIKey of 4-bromo-2-[2-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?
The InChIKey is FKJSQZIWKUXWDI-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20BrFN2O2/c1-29-18-9-4-14(5-10-18)20-13-21(19-12-16(24)6-11-22(19)28)27-23(26-20)15-2-7-17(25)8-3-15/h2-13,21,23,26-28H,1H3/p+1.
What are the key properties of 4-bromo-2-[2-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?
4-bromo-2-[2-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol has a molecular weight of 456.34 g/mol, XLogP of 4.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol is sourced from PubChem (CID 4583601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).