[4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenyl] acetate

C16H17BrN2O5 — CID 1012411

IUPAC[4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenyl] acetate
SMILESCOc1cc([C@H]2NC(=O)NC(C)=C2C(C)=O)c(Br)cc1OC(C)=O
InChIInChI=1S/C16H17BrN2O5/c1-7-14(8(2)20)15(19-16(22)18-7)10-5-12(23-4)13(6-11(10)17)24-9(3)21/h5-6,15H,1-4H3,(H2,18,19,22)/t15-/m1/s1
InChIKeyPQDLYIIVZMOQCK-OAHLLOKOSA-N
MW397.23 g/mol
LogP2.60
Rot. Bonds4

About [4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenyl] acetate

[4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenyl] acetate (PubChem CID 1012411) has the molecular formula C16H17BrN2O5 and a molecular weight of 397.23 g/mol. Its IUPAC name is [4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenyl] acetate
PubChem CID1012411
Molecular FormulaC16H17BrN2O5
Molecular Weight397.23 g/mol
Exact Mass396.03
IUPAC Name[4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenyl] acetate
SMILESCOc1cc([C@H]2NC(=O)NC(C)=C2C(C)=O)c(Br)cc1OC(C)=O
InChIInChI=1S/C16H17BrN2O5/c1-7-14(8(2)20)15(19-16(22)18-7)10-5-12(23-4)13(6-11(10)17)24-9(3)21/h5-6,15H,1-4H3,(H2,18,19,22)/t15-/m1/s1
InChIKeyPQDLYIIVZMOQCK-OAHLLOKOSA-N
XLogP2.60
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl (4R)-4-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51421136
2-[5-bromo-2-methoxy-4-(5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid
CID 2958371
[4-(5-acetyl-6-methylidene-2-oxo-1,3-diazinan-4-yl)-5-bromo-2-methoxyphenyl] acetate
CID 4749084
(4S)-5-acetyl-4-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 1309860
2-phenoxyethyl (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40597802
methyl 6-methyl-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2867495
2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenoxy]acetamide
CID 2236870
(4R)-5-acetyl-4-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 40522970
ethyl (4S)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27137116
ethyl (4R)-6-methyl-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1016450
ethyl (4S)-6-methyl-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1016448
ethyl 6-methyl-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2847674

Frequently Asked Questions

What is the IUPAC name of [4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenyl] acetate (CID 1012411) is [4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenyl] acetate is COc1cc([C@H]2NC(=O)NC(C)=C2C(C)=O)c(Br)cc1OC(C)=O.
What is the InChIKey of [4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenyl] acetate?
The InChIKey is PQDLYIIVZMOQCK-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H17BrN2O5/c1-7-14(8(2)20)15(19-16(22)18-7)10-5-12(23-4)13(6-11(10)17)24-9(3)21/h5-6,15H,1-4H3,(H2,18,19,22)/t15-/m1/s1.
What are the key properties of [4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenyl] acetate?
[4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenyl] acetate has a molecular weight of 397.23 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenyl] acetate is sourced from PubChem (CID 1012411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).