2-[6-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol

C23H19BrFN2O3+ — CID 4609798

IUPAC2-[6-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
SMILESOc1ccccc1C1C=C(c2ccc3c(c2)OCO3)NC(c2ccc(F)c(Br)c2)[NH2+]1
InChIInChI=1S/C23H18BrFN2O3/c24-16-9-14(5-7-17(16)25)23-26-18(13-6-8-21-22(10-13)30-12-29-21)11-19(27-23)15-3-1-2-4-20(15)28/h1-11,19,23,26-28H,12H2/p+1
InChIKeyKVUIWDVVORHZSS-UHFFFAOYSA-O
MW470.32 g/mol
LogP3.97
Rot. Bonds3

About 2-[6-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol

2-[6-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol (PubChem CID 4609798) has the molecular formula C23H19BrFN2O3+ and a molecular weight of 470.32 g/mol. Its IUPAC name is 2-[6-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol.

Molecular Properties

Compound Name2-[6-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
PubChem CID4609798
Molecular FormulaC23H19BrFN2O3+
Molecular Weight470.32 g/mol
Exact Mass469.06
IUPAC Name2-[6-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
SMILESOc1ccccc1C1C=C(c2ccc3c(c2)OCO3)NC(c2ccc(F)c(Br)c2)[NH2+]1
InChIInChI=1S/C23H18BrFN2O3/c24-16-9-14(5-7-17(16)25)23-26-18(13-6-8-21-22(10-13)30-12-29-21)11-19(27-23)15-3-1-2-4-20(15)28/h1-11,19,23,26-28H,12H2/p+1
InChIKeyKVUIWDVVORHZSS-UHFFFAOYSA-O
XLogP3.97
TPSA67.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[6-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
CID 5058348
2-[4-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol
CID 20970381
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-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
CID 4583601
2-[6-(1,3-benzodioxol-5-yl)-2-methyl-2-propan-2-yl-3,4-dihydro-1H-pyrimidin-4-yl]phenol
CID 5064981
2-[2-(2-methoxyphenyl)-6-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
CID 4168411
2-[6-(3-bromophenyl)-2-propyl-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
CID 3687545
2-[2,6-bis(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
CID 3435687
2-[6-(1,3-benzodioxol-5-yl)-2-hexyl-2-methyl-3,4-dihydro-1H-pyrimidin-4-yl]phenol
CID 5064989
2-[2-(4-chlorophenyl)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-6-ethoxyphenol
CID 5012351
4-(1,3-benzodioxol-5-yl)benzene-1,2-diol
CID 141023999

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?
The IUPAC name of 2-[6-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol (CID 4609798) is 2-[6-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol.
What is the SMILES notation for 2-[6-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?
The canonical SMILES for 2-[6-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol is Oc1ccccc1C1C=C(c2ccc3c(c2)OCO3)NC(c2ccc(F)c(Br)c2)[NH2+]1.
What is the InChIKey of 2-[6-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?
The InChIKey is KVUIWDVVORHZSS-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H18BrFN2O3/c24-16-9-14(5-7-17(16)25)23-26-18(13-6-8-21-22(10-13)30-12-29-21)11-19(27-23)15-3-1-2-4-20(15)28/h1-11,19,23,26-28H,12H2/p+1.
What are the key properties of 2-[6-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?
2-[6-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol has a molecular weight of 470.32 g/mol, XLogP of 3.97, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol is sourced from PubChem (CID 4609798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).