ethyl 4-(3-bromophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate

C16H19BrN2O3 — CID 42914516

IUPACethyl 4-(3-bromophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=O)N(C)C1c1cccc(Br)c1
InChIInChI=1S/C16H19BrN2O3/c1-5-22-15(20)13-10(2)18(3)16(21)19(4)14(13)11-7-6-8-12(17)9-11/h6-9,14H,5H2,1-4H3
InChIKeyXEMFEWCIEVSREL-UHFFFAOYSA-N
MW367.24 g/mol
LogP3.32
Rot. Bonds3

About ethyl 4-(3-bromophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate

ethyl 4-(3-bromophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate (PubChem CID 42914516) has the molecular formula C16H19BrN2O3 and a molecular weight of 367.24 g/mol. Its IUPAC name is ethyl 4-(3-bromophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-bromophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
PubChem CID42914516
Molecular FormulaC16H19BrN2O3
Molecular Weight367.24 g/mol
Exact Mass366.06
IUPAC Nameethyl 4-(3-bromophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=O)N(C)C1c1cccc(Br)c1
InChIInChI=1S/C16H19BrN2O3/c1-5-22-15(20)13-10(2)18(3)16(21)19(4)14(13)11-7-6-8-12(17)9-11/h6-9,14H,5H2,1-4H3
InChIKeyXEMFEWCIEVSREL-UHFFFAOYSA-N
XLogP3.32
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (4R)-1,3,6-trimethyl-2-oxo-4-(3-prop-2-enoxyphenyl)-4H-pyrimidine-5-carboxylate
CID 8822607
benzyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
CID 2794054
methyl 4-(3-chlorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 18171052
ethyl (4R)-4-(2,4-difluorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 9449227
methyl (4S)-1,3,6-trimethyl-4-(3-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate
CID 748134
2,2-dimethylpropanoyloxymethyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
CID 15467041
ethyl (5R)-5-(3-bromophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1224705
ethyl 2-(3-bromophenyl)-1-iodosulfanyl-2,5-dihydropyrrole-3-carboxylate
CID 156831097
ethyl 4-(1,3-diphenylpyrazol-4-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 21178583
2-methoxyethyl (4S)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 8822651
ethyl 6-(3-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5047144
methyl 4-(4-methoxycarbonylphenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 17421958

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-bromophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3-bromophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate (CID 42914516) is ethyl 4-(3-bromophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3-bromophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3-bromophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C)C(=O)N(C)C1c1cccc(Br)c1.
What is the InChIKey of ethyl 4-(3-bromophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?
The InChIKey is XEMFEWCIEVSREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O3/c1-5-22-15(20)13-10(2)18(3)16(21)19(4)14(13)11-7-6-8-12(17)9-11/h6-9,14H,5H2,1-4H3.
What are the key properties of ethyl 4-(3-bromophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?
ethyl 4-(3-bromophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate has a molecular weight of 367.24 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-bromophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 42914516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).