3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxymethyl]-5-bromo-6-hydroxy-1,6-dihydropyrimidin-2-one

C28H29BrN2O6 — CID 164621364

IUPAC3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxymethyl]-5-bromo-6-hydroxy-1,6-dihydropyrimidin-2-one
SMILESCOc1ccc(C(OCCOCN2C=C(Br)C(O)NC2=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H29BrN2O6/c1-34-23-12-8-21(9-13-23)28(20-6-4-3-5-7-20,22-10-14-24(35-2)15-11-22)37-17-16-36-19-31-18-25(29)26(32)30-27(31)33/h3-15,18,26,32H,16-17,19H2,1-2H3,(H,30,33)
InChIKeySFWKQVPBYXKBAT-UHFFFAOYSA-N
MW569.45 g/mol
LogP4.57
Rot. Bonds11

About 3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxymethyl]-5-bromo-6-hydroxy-1,6-dihydropyrimidin-2-one

3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxymethyl]-5-bromo-6-hydroxy-1,6-dihydropyrimidin-2-one (PubChem CID 164621364) has the molecular formula C28H29BrN2O6 and a molecular weight of 569.45 g/mol. Its IUPAC name is 3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxymethyl]-5-bromo-6-hydroxy-1,6-dihydropyrimidin-2-one.

Molecular Properties

Compound Name3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxymethyl]-5-bromo-6-hydroxy-1,6-dihydropyrimidin-2-one
PubChem CID164621364
Molecular FormulaC28H29BrN2O6
Molecular Weight569.45 g/mol
Exact Mass568.12
IUPAC Name3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxymethyl]-5-bromo-6-hydroxy-1,6-dihydropyrimidin-2-one
SMILESCOc1ccc(C(OCCOCN2C=C(Br)C(O)NC2=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H29BrN2O6/c1-34-23-12-8-21(9-13-23)28(20-6-4-3-5-7-20,22-10-14-24(35-2)15-11-22)37-17-16-36-19-31-18-25(29)26(32)30-27(31)33/h3-15,18,26,32H,16-17,19H2,1-2H3,(H,30,33)
InChIKeySFWKQVPBYXKBAT-UHFFFAOYSA-N
XLogP4.57
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.45
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethanol
CID 57357526
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CID 54065876
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CID 18974823
2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]isoindole-1,3-dione;ethane
CID 144822259
[4-[3-[2-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]thiophen-2-yl]methanol
CID 142879736
1-methoxy-4-[(4-methoxyphenyl)-phenyl-[3-[3-(4-phenylmethoxybutoxy)propoxy]propoxy]methyl]benzene
CID 175834590
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CID 141366713
1-[dodecoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
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4-[2-[3-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]propyldisulfanyl]propoxy]ethoxy]-4-oxobutanoic acid
CID 53340297
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(2S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxymethyl]-5-bromo-6-hydroxy-1,6-dihydropyrimidin-2-one?
The IUPAC name of 3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxymethyl]-5-bromo-6-hydroxy-1,6-dihydropyrimidin-2-one (CID 164621364) is 3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxymethyl]-5-bromo-6-hydroxy-1,6-dihydropyrimidin-2-one.
What is the SMILES notation for 3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxymethyl]-5-bromo-6-hydroxy-1,6-dihydropyrimidin-2-one?
The canonical SMILES for 3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxymethyl]-5-bromo-6-hydroxy-1,6-dihydropyrimidin-2-one is COc1ccc(C(OCCOCN2C=C(Br)C(O)NC2=O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxymethyl]-5-bromo-6-hydroxy-1,6-dihydropyrimidin-2-one?
The InChIKey is SFWKQVPBYXKBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN2O6/c1-34-23-12-8-21(9-13-23)28(20-6-4-3-5-7-20,22-10-14-24(35-2)15-11-22)37-17-16-36-19-31-18-25(29)26(32)30-27(31)33/h3-15,18,26,32H,16-17,19H2,1-2H3,(H,30,33).
What are the key properties of 3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxymethyl]-5-bromo-6-hydroxy-1,6-dihydropyrimidin-2-one?
3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxymethyl]-5-bromo-6-hydroxy-1,6-dihydropyrimidin-2-one has a molecular weight of 569.45 g/mol, XLogP of 4.57, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxymethyl]-5-bromo-6-hydroxy-1,6-dihydropyrimidin-2-one is sourced from PubChem (CID 164621364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).