ethyl 4-(3,5-dibromo-2-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H20Br2N2O4 — CID 110847359

IUPACethyl 4-(3,5-dibromo-2-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C(C)C)NC(=O)NC1c1cc(Br)cc(Br)c1OC
InChIInChI=1S/C17H20Br2N2O4/c1-5-25-16(22)12-13(8(2)3)20-17(23)21-14(12)10-6-9(18)7-11(19)15(10)24-4/h6-8,14H,5H2,1-4H3,(H2,20,21,23)
InChIKeyCJJBUAFVUKMLLJ-UHFFFAOYSA-N
MW476.17 g/mol
LogP4.05
Rot. Bonds5

About ethyl 4-(3,5-dibromo-2-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(3,5-dibromo-2-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110847359) has the molecular formula C17H20Br2N2O4 and a molecular weight of 476.17 g/mol. Its IUPAC name is ethyl 4-(3,5-dibromo-2-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,5-dibromo-2-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110847359
Molecular FormulaC17H20Br2N2O4
Molecular Weight476.17 g/mol
Exact Mass473.98
IUPAC Nameethyl 4-(3,5-dibromo-2-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C(C)C)NC(=O)NC1c1cc(Br)cc(Br)c1OC
InChIInChI=1S/C17H20Br2N2O4/c1-5-25-16(22)12-13(8(2)3)20-17(23)21-14(12)10-6-9(18)7-11(19)15(10)24-4/h6-8,14H,5H2,1-4H3,(H2,20,21,23)
InChIKeyCJJBUAFVUKMLLJ-UHFFFAOYSA-N
XLogP4.05
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.17
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4-(3,5-dibromo-2-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-(3,5-dibromo-2-hydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846920
ethyl 4-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843422
methyl 4-(3,5-dibromo-4-ethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847522
ethyl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844161
ethyl 4-[2-(2-methylpropoxy)phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843104
ethyl 4-(3-methoxy-2-phenylmethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845682
ethyl 4-(2-methoxynaphthalen-1-yl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843393
ethyl (4R)-4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1068410
methyl 4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846509
ethyl 4-[4-(diethylamino)phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843074
propan-2-yl 4-(5-bromo-2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845826
ethyl 4-(3,5-dibromo-4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847514

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,5-dibromo-2-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3,5-dibromo-2-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110847359) is ethyl 4-(3,5-dibromo-2-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3,5-dibromo-2-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3,5-dibromo-2-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C(C)C)NC(=O)NC1c1cc(Br)cc(Br)c1OC.
What is the InChIKey of ethyl 4-(3,5-dibromo-2-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CJJBUAFVUKMLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Br2N2O4/c1-5-25-16(22)12-13(8(2)3)20-17(23)21-14(12)10-6-9(18)7-11(19)15(10)24-4/h6-8,14H,5H2,1-4H3,(H2,20,21,23).
What are the key properties of ethyl 4-(3,5-dibromo-2-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(3,5-dibromo-2-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 476.17 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,5-dibromo-2-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110847359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).