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

C13H15BrN2O3S — CID 3258850

IUPACpropyl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Br)s1
InChIInChI=1S/C13H15BrN2O3S/c1-3-6-19-12(17)10-7(2)15-13(18)16-11(10)8-4-5-9(14)20-8/h4-5,11H,3,6H2,1-2H3,(H2,15,16,18)
InChIKeyGTTMWLLYENELHP-UHFFFAOYSA-N
MW359.25 g/mol
LogP3.09
Rot. Bonds4

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

propyl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3258850) has the molecular formula C13H15BrN2O3S and a molecular weight of 359.25 g/mol. Its IUPAC name is propyl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropyl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3258850
Molecular FormulaC13H15BrN2O3S
Molecular Weight359.25 g/mol
Exact Mass358.00
IUPAC Namepropyl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Br)s1
InChIInChI=1S/C13H15BrN2O3S/c1-3-6-19-12(17)10-7(2)15-13(18)16-11(10)8-4-5-9(14)20-8/h4-5,11H,3,6H2,1-2H3,(H2,15,16,18)
InChIKeyGTTMWLLYENELHP-UHFFFAOYSA-N
XLogP3.09
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze propyl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propyl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propyl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3258850) is propyl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propyl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propyl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Br)s1.
What is the InChIKey of propyl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GTTMWLLYENELHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3S/c1-3-6-19-12(17)10-7(2)15-13(18)16-11(10)8-4-5-9(14)20-8/h4-5,11H,3,6H2,1-2H3,(H2,15,16,18).
What are the key properties of propyl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propyl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 359.25 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3258850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).