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

C13H15BrN2O3S — CID 3898081

IUPACpropan-2-yl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccc(Br)s2)NC(=O)N1
InChIInChI=1S/C13H15BrN2O3S/c1-6(2)19-12(17)10-7(3)15-13(18)16-11(10)8-4-5-9(14)20-8/h4-6,11H,1-3H3,(H2,15,16,18)
InChIKeyYXQAFFPMOOZXCJ-UHFFFAOYSA-N
MW359.25 g/mol
LogP3.09
Rot. Bonds3

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

propan-2-yl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3898081) has the molecular formula C13H15BrN2O3S and a molecular weight of 359.25 g/mol. Its IUPAC name is propan-2-yl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3898081
Molecular FormulaC13H15BrN2O3S
Molecular Weight359.25 g/mol
Exact Mass358.00
IUPAC Namepropan-2-yl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccc(Br)s2)NC(=O)N1
InChIInChI=1S/C13H15BrN2O3S/c1-6(2)19-12(17)10-7(3)15-13(18)16-11(10)8-4-5-9(14)20-8/h4-6,11H,1-3H3,(H2,15,16,18)
InChIKeyYXQAFFPMOOZXCJ-UHFFFAOYSA-N
XLogP3.09
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3898081) is propan-2-yl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccc(Br)s2)NC(=O)N1.
What is the InChIKey of propan-2-yl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YXQAFFPMOOZXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3S/c1-6(2)19-12(17)10-7(3)15-13(18)16-11(10)8-4-5-9(14)20-8/h4-6,11H,1-3H3,(H2,15,16,18).
What are the key properties of propan-2-yl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 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, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3898081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).