(4S)-5-acetyl-4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one

C22H23BrN2O4 — CID 1309860

IUPAC(4S)-5-acetyl-4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCOc1cc([C@H]2NC(=O)NC(C)=C2C(C)=O)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C22H23BrN2O4/c1-4-28-18-10-16(21-20(14(3)26)13(2)24-22(27)25-21)17(23)11-19(18)29-12-15-8-6-5-7-9-15/h5-11,21H,4,12H2,1-3H3,(H2,24,25,27)/t21-/m1/s1
InChIKeyIAAGVMJRJPZTJF-OAQYLSRUSA-N
MW459.34 g/mol
LogP4.64
Rot. Bonds7

About (4S)-5-acetyl-4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one

(4S)-5-acetyl-4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 1309860) has the molecular formula C22H23BrN2O4 and a molecular weight of 459.34 g/mol. Its IUPAC name is (4S)-5-acetyl-4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name(4S)-5-acetyl-4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID1309860
Molecular FormulaC22H23BrN2O4
Molecular Weight459.34 g/mol
Exact Mass458.08
IUPAC Name(4S)-5-acetyl-4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCOc1cc([C@H]2NC(=O)NC(C)=C2C(C)=O)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C22H23BrN2O4/c1-4-28-18-10-16(21-20(14(3)26)13(2)24-22(27)25-21)17(23)11-19(18)29-12-15-8-6-5-7-9-15/h5-11,21H,4,12H2,1-3H3,(H2,24,25,27)/t21-/m1/s1
InChIKeyIAAGVMJRJPZTJF-OAQYLSRUSA-N
XLogP4.64
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-acetyl-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 2982659
ethyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7121538
ethyl (4S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7121539
[4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenyl] acetate
CID 1012411
1-[(4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 124605454
ethyl 4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2961020
benzyl 4-(3,4-diethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843593
2-methoxyethyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 39906876
benzyl 4-(2-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2836942
2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenoxy]acetamide
CID 2236870
2-methylpropyl 4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846286
(4R)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-N-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 51564802

Frequently Asked Questions

What is the IUPAC name of (4S)-5-acetyl-4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of (4S)-5-acetyl-4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one (CID 1309860) is (4S)-5-acetyl-4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for (4S)-5-acetyl-4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for (4S)-5-acetyl-4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one is CCOc1cc([C@H]2NC(=O)NC(C)=C2C(C)=O)c(Br)cc1OCc1ccccc1.
What is the InChIKey of (4S)-5-acetyl-4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is IAAGVMJRJPZTJF-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H23BrN2O4/c1-4-28-18-10-16(21-20(14(3)26)13(2)24-22(27)25-21)17(23)11-19(18)29-12-15-8-6-5-7-9-15/h5-11,21H,4,12H2,1-3H3,(H2,24,25,27)/t21-/m1/s1.
What are the key properties of (4S)-5-acetyl-4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
(4S)-5-acetyl-4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 459.34 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-acetyl-4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 1309860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).