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

C17H21BrN2O4 — CID 110845118

IUPACmethyl 4-(3-bromo-4-ethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OC)C(c2ccc(OCC)c(Br)c2)NC(=O)N1
InChIInChI=1S/C17H21BrN2O4/c1-4-6-12-14(16(21)23-3)15(20-17(22)19-12)10-7-8-13(24-5-2)11(18)9-10/h7-9,15H,4-6H2,1-3H3,(H2,19,20,22)
InChIKeyHUBVLLSYFBSBCB-UHFFFAOYSA-N
MW397.27 g/mol
LogP3.43
Rot. Bonds6

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

methyl 4-(3-bromo-4-ethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845118) has the molecular formula C17H21BrN2O4 and a molecular weight of 397.27 g/mol. Its IUPAC name is methyl 4-(3-bromo-4-ethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-bromo-4-ethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110845118
Molecular FormulaC17H21BrN2O4
Molecular Weight397.27 g/mol
Exact Mass396.07
IUPAC Namemethyl 4-(3-bromo-4-ethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OC)C(c2ccc(OCC)c(Br)c2)NC(=O)N1
InChIInChI=1S/C17H21BrN2O4/c1-4-6-12-14(16(21)23-3)15(20-17(22)19-12)10-7-8-13(24-5-2)11(18)9-10/h7-9,15H,4-6H2,1-3H3,(H2,19,20,22)
InChIKeyHUBVLLSYFBSBCB-UHFFFAOYSA-N
XLogP3.43
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl 6-butyl-4-(3-chloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843331
methyl 4-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846296
methyl 4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846730
propan-2-yl 4-(3-bromo-4-ethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845114
ethyl 4-(3-ethoxy-4-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843200
methyl 4-(3-bromo-4-propoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845795
methyl 4-(3-methoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846867
methyl 6-butyl-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847266
methyl 4-(3-nitro-4-propoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844255
methyl (4R)-4-(4-ethoxy-3-methylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 885753
methyl (4S)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652462
methyl 4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103125

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromo-4-ethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(3-bromo-4-ethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845118) is methyl 4-(3-bromo-4-ethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(3-bromo-4-ethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(3-bromo-4-ethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCC1=C(C(=O)OC)C(c2ccc(OCC)c(Br)c2)NC(=O)N1.
What is the InChIKey of methyl 4-(3-bromo-4-ethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HUBVLLSYFBSBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O4/c1-4-6-12-14(16(21)23-3)15(20-17(22)19-12)10-7-8-13(24-5-2)11(18)9-10/h7-9,15H,4-6H2,1-3H3,(H2,19,20,22).
What are the key properties of methyl 4-(3-bromo-4-ethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-(3-bromo-4-ethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 397.27 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-bromo-4-ethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).