methyl 6-(5-bromo-2-methoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C16H19BrN2O4 — CID 2966047

IUPACmethyl 6-(5-bromo-2-methoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=O)NC(c2cc(Br)ccc2OC)C(C(=O)OC)=C1C
InChIInChI=1S/C16H19BrN2O4/c1-5-19-9(2)13(15(20)23-4)14(18-16(19)21)11-8-10(17)6-7-12(11)22-3/h6-8,14H,5H2,1-4H3,(H,18,21)
InChIKeyMKQMUNOREYYXHY-UHFFFAOYSA-N
MW383.24 g/mol
LogP2.99
Rot. Bonds4

About methyl 6-(5-bromo-2-methoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

methyl 6-(5-bromo-2-methoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 2966047) has the molecular formula C16H19BrN2O4 and a molecular weight of 383.24 g/mol. Its IUPAC name is methyl 6-(5-bromo-2-methoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(5-bromo-2-methoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID2966047
Molecular FormulaC16H19BrN2O4
Molecular Weight383.24 g/mol
Exact Mass382.05
IUPAC Namemethyl 6-(5-bromo-2-methoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=O)NC(c2cc(Br)ccc2OC)C(C(=O)OC)=C1C
InChIInChI=1S/C16H19BrN2O4/c1-5-19-9(2)13(15(20)23-4)14(18-16(19)21)11-8-10(17)6-7-12(11)22-3/h6-8,14H,5H2,1-4H3,(H,18,21)
InChIKeyMKQMUNOREYYXHY-UHFFFAOYSA-N
XLogP2.99
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(5-bromo-2-methoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 6-(5-bromo-2-methoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 2966047) is methyl 6-(5-bromo-2-methoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-(5-bromo-2-methoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-(5-bromo-2-methoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCN1C(=O)NC(c2cc(Br)ccc2OC)C(C(=O)OC)=C1C.
What is the InChIKey of methyl 6-(5-bromo-2-methoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is MKQMUNOREYYXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O4/c1-5-19-9(2)13(15(20)23-4)14(18-16(19)21)11-8-10(17)6-7-12(11)22-3/h6-8,14H,5H2,1-4H3,(H,18,21).
What are the key properties of methyl 6-(5-bromo-2-methoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
methyl 6-(5-bromo-2-methoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 383.24 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(5-bromo-2-methoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 2966047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).