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

C13H16N2O3S — CID 162667688

IUPACpropyl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOC(=O)C1=C(C)NC(=O)NC1c1ccsc1
InChIInChI=1S/C13H16N2O3S/c1-3-5-18-12(16)10-8(2)14-13(17)15-11(10)9-4-6-19-7-9/h4,6-7,11H,3,5H2,1-2H3,(H2,14,15,17)
InChIKeyVPAWLJIMIXUYGY-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.33
Rot. Bonds4

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

propyl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 162667688) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is propyl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropyl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID162667688
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Namepropyl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOC(=O)C1=C(C)NC(=O)NC1c1ccsc1
InChIInChI=1S/C13H16N2O3S/c1-3-5-18-12(16)10-8(2)14-13(17)15-11(10)9-4-6-19-7-9/h4,6-7,11H,3,5H2,1-2H3,(H2,14,15,17)
InChIKeyVPAWLJIMIXUYGY-UHFFFAOYSA-N
XLogP2.33
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propyl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propyl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 162667688) is propyl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propyl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propyl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCOC(=O)C1=C(C)NC(=O)NC1c1ccsc1.
What is the InChIKey of propyl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VPAWLJIMIXUYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-3-5-18-12(16)10-8(2)14-13(17)15-11(10)9-4-6-19-7-9/h4,6-7,11H,3,5H2,1-2H3,(H2,14,15,17).
What are the key properties of propyl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propyl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 280.35 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 162667688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).