methyl 4-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H19BrN2O5 — CID 110845234

IUPACmethyl 4-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OC)C(c2cc(Br)cc(OC)c2O)NC(=O)N1
InChIInChI=1S/C16H19BrN2O5/c1-4-5-10-12(15(21)24-3)13(19-16(22)18-10)9-6-8(17)7-11(23-2)14(9)20/h6-7,13,20H,4-5H2,1-3H3,(H2,18,19,22)
InChIKeyBUQRRJWDYIHWDL-UHFFFAOYSA-N
MW399.24 g/mol
LogP2.74
Rot. Bonds5

About methyl 4-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 4-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845234) has the molecular formula C16H19BrN2O5 and a molecular weight of 399.24 g/mol. Its IUPAC name is methyl 4-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110845234
Molecular FormulaC16H19BrN2O5
Molecular Weight399.24 g/mol
Exact Mass398.05
IUPAC Namemethyl 4-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OC)C(c2cc(Br)cc(OC)c2O)NC(=O)N1
InChIInChI=1S/C16H19BrN2O5/c1-4-5-10-12(15(21)24-3)13(19-16(22)18-10)9-6-8(17)7-11(23-2)14(9)20/h6-7,13,20H,4-5H2,1-3H3,(H2,18,19,22)
InChIKeyBUQRRJWDYIHWDL-UHFFFAOYSA-N
XLogP2.74
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843765
methyl 6-butyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843299
propan-2-yl 4-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843424
methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844342
methyl 6-butyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843787
methyl 4-(3-methoxy-2-propoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843564
ethyl (4S)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27137116
propan-2-yl 4-(3,5-dibromo-2,4-dihydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847414
methyl 4-(3-bromo-4-ethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845118
methyl 4-(3-methoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846867
methyl 6-butyl-4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844370
ethyl (4R)-4-(2-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 741205

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845234) is methyl 4-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCC1=C(C(=O)OC)C(c2cc(Br)cc(OC)c2O)NC(=O)N1.
What is the InChIKey of methyl 4-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BUQRRJWDYIHWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O5/c1-4-5-10-12(15(21)24-3)13(19-16(22)18-10)9-6-8(17)7-11(23-2)14(9)20/h6-7,13,20H,4-5H2,1-3H3,(H2,18,19,22).
What are the key properties of methyl 4-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 399.24 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).