ethyl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C12H13BrN2O3S — CID 2895957

IUPACethyl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Br)s1
InChIInChI=1S/C12H13BrN2O3S/c1-3-18-11(16)9-6(2)14-12(17)15-10(9)7-4-5-8(13)19-7/h4-5,10H,3H2,1-2H3,(H2,14,15,17)
InChIKeyWBVBXPZHMSICBH-UHFFFAOYSA-N
MW345.22 g/mol
LogP2.70
Rot. Bonds3

About ethyl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2895957) has the molecular formula C12H13BrN2O3S and a molecular weight of 345.22 g/mol. Its IUPAC name is ethyl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2895957
Molecular FormulaC12H13BrN2O3S
Molecular Weight345.22 g/mol
Exact Mass343.98
IUPAC Nameethyl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Br)s1
InChIInChI=1S/C12H13BrN2O3S/c1-3-18-11(16)9-6(2)14-12(17)15-10(9)7-4-5-8(13)19-7/h4-5,10H,3H2,1-2H3,(H2,14,15,17)
InChIKeyWBVBXPZHMSICBH-UHFFFAOYSA-N
XLogP2.70
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2895957) is ethyl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Br)s1.
What is the InChIKey of ethyl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WBVBXPZHMSICBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3S/c1-3-18-11(16)9-6(2)14-12(17)15-10(9)7-4-5-8(13)19-7/h4-5,10H,3H2,1-2H3,(H2,14,15,17).
What are the key properties of ethyl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 345.22 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2895957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).