(4R)-5-acetyl-4-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one

C13H12Br2N2O3 — CID 40522970

IUPAC(4R)-5-acetyl-4-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Br)cc(Br)c1O
InChIInChI=1S/C13H12Br2N2O3/c1-5-10(6(2)18)11(17-13(20)16-5)8-3-7(14)4-9(15)12(8)19/h3-4,11,19H,1-2H3,(H2,16,17,20)/t11-/m1/s1
InChIKeyGZMWAYFNMBXTCT-LLVKDONJSA-N
MW404.06 g/mol
LogP3.13
Rot. Bonds2

About (4R)-5-acetyl-4-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one

(4R)-5-acetyl-4-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 40522970) has the molecular formula C13H12Br2N2O3 and a molecular weight of 404.06 g/mol. Its IUPAC name is (4R)-5-acetyl-4-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name(4R)-5-acetyl-4-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID40522970
Molecular FormulaC13H12Br2N2O3
Molecular Weight404.06 g/mol
Exact Mass401.92
IUPAC Name(4R)-5-acetyl-4-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Br)cc(Br)c1O
InChIInChI=1S/C13H12Br2N2O3/c1-5-10(6(2)18)11(17-13(20)16-5)8-3-7(14)4-9(15)12(8)19/h3-4,11,19H,1-2H3,(H2,16,17,20)/t11-/m1/s1
InChIKeyGZMWAYFNMBXTCT-LLVKDONJSA-N
XLogP3.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.06
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3,5-dibromo-2-hydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846920
[4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenyl] acetate
CID 1012411
methyl (4S)-4-(3-bromo-2-hydroxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7348945
(4R)-5-acetyl-4-(2-fluorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 781417
(4S)-5-acetyl-4-(2-fluorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 781415
5-acetyl-4-[3-bromo-4-(dimethylamino)phenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 50888191
(4S)-5-acetyl-4-(3-ethenyl-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 40511701
(4S)-5-acetyl-4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 1309860
propan-2-yl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845826
methyl 4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2906910
methyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 981709
4-(5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)benzenesulfonamide
CID 177382367

Frequently Asked Questions

What is the IUPAC name of (4R)-5-acetyl-4-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of (4R)-5-acetyl-4-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one (CID 40522970) is (4R)-5-acetyl-4-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for (4R)-5-acetyl-4-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for (4R)-5-acetyl-4-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one is CC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Br)cc(Br)c1O.
What is the InChIKey of (4R)-5-acetyl-4-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is GZMWAYFNMBXTCT-LLVKDONJSA-N. The full InChI is InChI=1S/C13H12Br2N2O3/c1-5-10(6(2)18)11(17-13(20)16-5)8-3-7(14)4-9(15)12(8)19/h3-4,11,19H,1-2H3,(H2,16,17,20)/t11-/m1/s1.
What are the key properties of (4R)-5-acetyl-4-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
(4R)-5-acetyl-4-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 404.06 g/mol, XLogP of 3.13, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-acetyl-4-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 40522970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).