propan-2-yl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H21BrN2O5 — CID 110845826

IUPACpropan-2-yl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc(Br)cc(C2NC(=O)NC(C)=C2C(=O)OC(C)C)c1OC
InChIInChI=1S/C17H21BrN2O5/c1-8(2)25-16(21)13-9(3)19-17(22)20-14(13)11-6-10(18)7-12(23-4)15(11)24-5/h6-8,14H,1-5H3,(H2,19,20,22)
InChIKeyFGPUAURCCYSJOH-UHFFFAOYSA-N
MW413.27 g/mol
LogP3.05
Rot. Bonds5

About propan-2-yl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

propan-2-yl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845826) has the molecular formula C17H21BrN2O5 and a molecular weight of 413.27 g/mol. Its IUPAC name is propan-2-yl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110845826
Molecular FormulaC17H21BrN2O5
Molecular Weight413.27 g/mol
Exact Mass412.06
IUPAC Namepropan-2-yl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc(Br)cc(C2NC(=O)NC(C)=C2C(=O)OC(C)C)c1OC
InChIInChI=1S/C17H21BrN2O5/c1-8(2)25-16(21)13-9(3)19-17(22)20-14(13)11-6-10(18)7-12(23-4)15(11)24-5/h6-8,14H,1-5H3,(H2,19,20,22)
InChIKeyFGPUAURCCYSJOH-UHFFFAOYSA-N
XLogP3.05
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

propan-2-yl (4S)-4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1039619
propan-2-yl (4R)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1036098
propan-2-yl 6-methyl-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843715
benzyl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845828
propan-2-yl 4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854869
methyl 4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2906910
propan-2-yl (4R)-4-(2-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 842772
1-methoxypropan-2-yl 4-(3-bromo-2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 23825064
methyl (4R)-4-(5-bromo-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1017802
methyl (4R)-4-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51421136
propan-2-yl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3131446
ethyl (4R)-4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1068410

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845826) is propan-2-yl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1cc(Br)cc(C2NC(=O)NC(C)=C2C(=O)OC(C)C)c1OC.
What is the InChIKey of propan-2-yl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is FGPUAURCCYSJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O5/c1-8(2)25-16(21)13-9(3)19-17(22)20-14(13)11-6-10(18)7-12(23-4)15(11)24-5/h6-8,14H,1-5H3,(H2,19,20,22).
What are the key properties of propan-2-yl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 413.27 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).