1-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-5-bromopyrimidine-2,4-dione

C28H27BrN2O6 — CID 54753566

IUPAC1-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-5-bromopyrimidine-2,4-dione
SMILESCOc1ccc(C(OC[C@@H](O)Cn2cc(Br)c(=O)[nH]c2=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H27BrN2O6/c1-35-23-12-8-20(9-13-23)28(19-6-4-3-5-7-19,21-10-14-24(36-2)15-11-21)37-18-22(32)16-31-17-25(29)26(33)30-27(31)34/h3-15,17,22,32H,16,18H2,1-2H3,(H,30,33,34)/t22-/m0/s1
InChIKeyITKYTGSCQMDBCV-QFIPXVFZSA-N
MW567.44 g/mol
LogP3.69
Rot. Bonds10

About 1-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-5-bromopyrimidine-2,4-dione

1-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-5-bromopyrimidine-2,4-dione (PubChem CID 54753566) has the molecular formula C28H27BrN2O6 and a molecular weight of 567.44 g/mol. Its IUPAC name is 1-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-5-bromopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-5-bromopyrimidine-2,4-dione
PubChem CID54753566
Molecular FormulaC28H27BrN2O6
Molecular Weight567.44 g/mol
Exact Mass566.11
IUPAC Name1-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-5-bromopyrimidine-2,4-dione
SMILESCOc1ccc(C(OC[C@@H](O)Cn2cc(Br)c(=O)[nH]c2=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H27BrN2O6/c1-35-23-12-8-20(9-13-23)28(19-6-4-3-5-7-19,21-10-14-24(36-2)15-11-21)37-18-22(32)16-31-17-25(29)26(33)30-27(31)34/h3-15,17,22,32H,16,18H2,1-2H3,(H,30,33,34)/t22-/m0/s1
InChIKeyITKYTGSCQMDBCV-QFIPXVFZSA-N
XLogP3.69
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.44
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-5-bromopyrimidine-2,4-dione?
The IUPAC name of 1-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-5-bromopyrimidine-2,4-dione (CID 54753566) is 1-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-5-bromopyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-5-bromopyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-5-bromopyrimidine-2,4-dione is COc1ccc(C(OC[C@@H](O)Cn2cc(Br)c(=O)[nH]c2=O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-5-bromopyrimidine-2,4-dione?
The InChIKey is ITKYTGSCQMDBCV-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H27BrN2O6/c1-35-23-12-8-20(9-13-23)28(19-6-4-3-5-7-19,21-10-14-24(36-2)15-11-21)37-18-22(32)16-31-17-25(29)26(33)30-27(31)34/h3-15,17,22,32H,16,18H2,1-2H3,(H,30,33,34)/t22-/m0/s1.
What are the key properties of 1-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-5-bromopyrimidine-2,4-dione?
1-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-5-bromopyrimidine-2,4-dione has a molecular weight of 567.44 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-5-bromopyrimidine-2,4-dione is sourced from PubChem (CID 54753566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).