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

C17H20Br2N2O4 — CID 110847522

IUPACmethyl 4-(3,5-dibromo-4-ethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1c(Br)cc(C2NC(=O)NC(C(C)C)=C2C(=O)OC)cc1Br
InChIInChI=1S/C17H20Br2N2O4/c1-5-25-15-10(18)6-9(7-11(15)19)14-12(16(22)24-4)13(8(2)3)20-17(23)21-14/h6-8,14H,5H2,1-4H3,(H2,20,21,23)
InChIKeyWZNLYYSTHRHGKX-UHFFFAOYSA-N
MW476.17 g/mol
LogP4.05
Rot. Bonds5

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

methyl 4-(3,5-dibromo-4-ethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110847522) has the molecular formula C17H20Br2N2O4 and a molecular weight of 476.17 g/mol. Its IUPAC name is methyl 4-(3,5-dibromo-4-ethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,5-dibromo-4-ethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110847522
Molecular FormulaC17H20Br2N2O4
Molecular Weight476.17 g/mol
Exact Mass473.98
IUPAC Namemethyl 4-(3,5-dibromo-4-ethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1c(Br)cc(C2NC(=O)NC(C(C)C)=C2C(=O)OC)cc1Br
InChIInChI=1S/C17H20Br2N2O4/c1-5-25-15-10(18)6-9(7-11(15)19)14-12(16(22)24-4)13(8(2)3)20-17(23)21-14/h6-8,14H,5H2,1-4H3,(H2,20,21,23)
InChIKeyWZNLYYSTHRHGKX-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 methyl 4-(3,5-dibromo-4-ethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845903
methyl (4S)-4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1335604
methyl 4-(3-bromo-4-propoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845795
methyl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845510
methyl 4-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845726
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-(3,5-dibromo-4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847514
methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846373
ethyl 4-(3,5-dibromo-2-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847359
methyl (4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1347807
methyl 4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847696
methyl 4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846709

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-dibromo-4-ethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(3,5-dibromo-4-ethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110847522) is methyl 4-(3,5-dibromo-4-ethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(3,5-dibromo-4-ethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(3,5-dibromo-4-ethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1c(Br)cc(C2NC(=O)NC(C(C)C)=C2C(=O)OC)cc1Br.
What is the InChIKey of methyl 4-(3,5-dibromo-4-ethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WZNLYYSTHRHGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Br2N2O4/c1-5-25-15-10(18)6-9(7-11(15)19)14-12(16(22)24-4)13(8(2)3)20-17(23)21-14/h6-8,14H,5H2,1-4H3,(H2,20,21,23).
What are the key properties of methyl 4-(3,5-dibromo-4-ethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-(3,5-dibromo-4-ethoxyphenyl)-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 methyl 4-(3,5-dibromo-4-ethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110847522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).