2-[2-[(4S)-5-benzoyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetic acid

C25H19BrN2O5 — CID 2234218

IUPAC2-[2-[(4S)-5-benzoyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetic acid
SMILESO=C(O)COc1ccc(Br)cc1[C@@H]1NC(=O)NC(c2ccccc2)=C1C(=O)c1ccccc1
InChIInChI=1S/C25H19BrN2O5/c26-17-11-12-19(33-14-20(29)30)18(13-17)23-21(24(31)16-9-5-2-6-10-16)22(27-25(32)28-23)15-7-3-1-4-8-15/h1-13,23H,14H2,(H,29,30)(H2,27,28,32)/t23-/m0/s1
InChIKeyHKWLARDIGZEROP-QHCPKHFHSA-N
MW507.34 g/mol
LogP4.56
Rot. Bonds7

About 2-[2-[(4S)-5-benzoyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetic acid

2-[2-[(4S)-5-benzoyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetic acid (PubChem CID 2234218) has the molecular formula C25H19BrN2O5 and a molecular weight of 507.34 g/mol. Its IUPAC name is 2-[2-[(4S)-5-benzoyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(4S)-5-benzoyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetic acid
PubChem CID2234218
Molecular FormulaC25H19BrN2O5
Molecular Weight507.34 g/mol
Exact Mass506.05
IUPAC Name2-[2-[(4S)-5-benzoyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetic acid
SMILESO=C(O)COc1ccc(Br)cc1[C@@H]1NC(=O)NC(c2ccccc2)=C1C(=O)c1ccccc1
InChIInChI=1S/C25H19BrN2O5/c26-17-11-12-19(33-14-20(29)30)18(13-17)23-21(24(31)16-9-5-2-6-10-16)22(27-25(32)28-23)15-7-3-1-4-8-15/h1-13,23H,14H2,(H,29,30)(H2,27,28,32)/t23-/m0/s1
InChIKeyHKWLARDIGZEROP-QHCPKHFHSA-N
XLogP4.56
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.34
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[2-[(4S)-5-benzoyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetic acid with MolForge

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Related Compounds

2-[2-(5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid
CID 19579105
ethyl (4R)-4-(5-bromo-2-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6596382
2-(4-bromo-2-cyclohexylphenoxy)acetic acid
CID 160908207
ethyl (4R)-4-(5-bromo-2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1242136
2-[4-[(4R)-5-ethoxycarbonyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetic acid
CID 51852574
2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenoxy]acetamide
CID 2236870
2-[2-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-4-bromophenoxy]acetonitrile
CID 2959872
ethyl 2-[2-[(4S)-5-(benzylcarbamoyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetate
CID 40783977
2-[2-(5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]-N-phenylacetamide
CID 2943548
methyl (4R)-4-[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27136522
(4R)-5-benzoyl-4-(2,5-dimethoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 7800722
benzyl 4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844560

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4S)-5-benzoyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetic acid?
The IUPAC name of 2-[2-[(4S)-5-benzoyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetic acid (CID 2234218) is 2-[2-[(4S)-5-benzoyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(4S)-5-benzoyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetic acid?
The canonical SMILES for 2-[2-[(4S)-5-benzoyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetic acid is O=C(O)COc1ccc(Br)cc1[C@@H]1NC(=O)NC(c2ccccc2)=C1C(=O)c1ccccc1.
What is the InChIKey of 2-[2-[(4S)-5-benzoyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetic acid?
The InChIKey is HKWLARDIGZEROP-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H19BrN2O5/c26-17-11-12-19(33-14-20(29)30)18(13-17)23-21(24(31)16-9-5-2-6-10-16)22(27-25(32)28-23)15-7-3-1-4-8-15/h1-13,23H,14H2,(H,29,30)(H2,27,28,32)/t23-/m0/s1.
What are the key properties of 2-[2-[(4S)-5-benzoyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetic acid?
2-[2-[(4S)-5-benzoyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetic acid has a molecular weight of 507.34 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4S)-5-benzoyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetic acid is sourced from PubChem (CID 2234218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).