1-[(3-bromo-4-hydroxyphenyl)methyl]-4-(2-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one

C22H18BrN2O3+ — CID 175364102

IUPAC1-[(3-bromo-4-hydroxyphenyl)methyl]-4-(2-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one
SMILESCc1c(-c2ccccc2O)[n+]2ccccc2n(Cc2ccc(O)c(Br)c2)c1=O
InChIInChI=1S/C22H17BrN2O3/c1-14-21(16-6-2-3-7-18(16)26)24-11-5-4-8-20(24)25(22(14)28)13-15-9-10-19(27)17(23)12-15/h2-12H,13H2,1H3,(H-,26,27,28)/p+1
InChIKeyAREUHTNVRJQWPA-UHFFFAOYSA-O
MW438.30 g/mol
LogP3.78
Rot. Bonds3

About 1-[(3-bromo-4-hydroxyphenyl)methyl]-4-(2-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one

1-[(3-bromo-4-hydroxyphenyl)methyl]-4-(2-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one (PubChem CID 175364102) has the molecular formula C22H18BrN2O3+ and a molecular weight of 438.30 g/mol. Its IUPAC name is 1-[(3-bromo-4-hydroxyphenyl)methyl]-4-(2-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one.

Molecular Properties

Compound Name1-[(3-bromo-4-hydroxyphenyl)methyl]-4-(2-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one
PubChem CID175364102
Molecular FormulaC22H18BrN2O3+
Molecular Weight438.30 g/mol
Exact Mass437.05
IUPAC Name1-[(3-bromo-4-hydroxyphenyl)methyl]-4-(2-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one
SMILESCc1c(-c2ccccc2O)[n+]2ccccc2n(Cc2ccc(O)c(Br)c2)c1=O
InChIInChI=1S/C22H17BrN2O3/c1-14-21(16-6-2-3-7-18(16)26)24-11-5-4-8-20(24)25(22(14)28)13-15-9-10-19(27)17(23)12-15/h2-12H,13H2,1H3,(H-,26,27,28)/p+1
InChIKeyAREUHTNVRJQWPA-UHFFFAOYSA-O
XLogP3.78
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.30
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3-chloro-4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one
CID 175184523
1-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(2-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one
CID 175179164
4-(4-hydroxyphenyl)-1-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one
CID 175186769
2-[1-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-3-methyl-2-oxopyrido[1,2-a]pyrimidin-5-ium-4-yl]phenolate
CID 175178473
4-amino-2-[(3-bromo-4-hydroxyphenyl)methyl]isoindole-1,3-dione
CID 63046235
4-bromo-3-(2-hydroxyphenyl)-2-[(4-methoxyphenyl)methyl]-6-methylisoquinolin-1-one
CID 44574597
1-benzyl-3,6-dimethyl-2-oxopyridine-4-carboxylic acid
CID 59067461
2-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenol
CID 115280835
2-bromo-4-[(4-ethylpiperidin-1-yl)methyl]phenol
CID 82985669
2-[[3-bromo-4-(3-oxobutyl)phenyl]methyl]isoindole-1,3-dione
CID 58092112
7-[(3-bromo-4-hydroxyphenyl)methyl]-1,3-diethyl-8-[[(1R,2S)-2-hydroxycyclohexyl]amino]purine-2,6-dione
CID 58959722
1-[(4-hydroxy-3-methylphenyl)methyl]-3,5-bis[(4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
CID 118029923

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-hydroxyphenyl)methyl]-4-(2-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one?
The IUPAC name of 1-[(3-bromo-4-hydroxyphenyl)methyl]-4-(2-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one (CID 175364102) is 1-[(3-bromo-4-hydroxyphenyl)methyl]-4-(2-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one.
What is the SMILES notation for 1-[(3-bromo-4-hydroxyphenyl)methyl]-4-(2-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one?
The canonical SMILES for 1-[(3-bromo-4-hydroxyphenyl)methyl]-4-(2-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one is Cc1c(-c2ccccc2O)[n+]2ccccc2n(Cc2ccc(O)c(Br)c2)c1=O.
What is the InChIKey of 1-[(3-bromo-4-hydroxyphenyl)methyl]-4-(2-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one?
The InChIKey is AREUHTNVRJQWPA-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H17BrN2O3/c1-14-21(16-6-2-3-7-18(16)26)24-11-5-4-8-20(24)25(22(14)28)13-15-9-10-19(27)17(23)12-15/h2-12H,13H2,1H3,(H-,26,27,28)/p+1.
What are the key properties of 1-[(3-bromo-4-hydroxyphenyl)methyl]-4-(2-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one?
1-[(3-bromo-4-hydroxyphenyl)methyl]-4-(2-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one has a molecular weight of 438.30 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-hydroxyphenyl)methyl]-4-(2-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one is sourced from PubChem (CID 175364102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).