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

C13H16N2O3S — CID 616931

IUPACpropan-2-yl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccs2)NC(=O)N1
InChIInChI=1S/C13H16N2O3S/c1-7(2)18-12(16)10-8(3)14-13(17)15-11(10)9-5-4-6-19-9/h4-7,11H,1-3H3,(H2,14,15,17)
InChIKeyRWJDGKXKRYLWCE-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.33
Rot. Bonds3

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

propan-2-yl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 616931) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is propan-2-yl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID616931
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Namepropan-2-yl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccs2)NC(=O)N1
InChIInChI=1S/C13H16N2O3S/c1-7(2)18-12(16)10-8(3)14-13(17)15-11(10)9-5-4-6-19-9/h4-7,11H,1-3H3,(H2,14,15,17)
InChIKeyRWJDGKXKRYLWCE-UHFFFAOYSA-N
XLogP2.33
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
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 propan-2-yl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 616931) is propan-2-yl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)C(c2cccs2)NC(=O)N1.
What is the InChIKey of propan-2-yl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RWJDGKXKRYLWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-7(2)18-12(16)10-8(3)14-13(17)15-11(10)9-5-4-6-19-9/h4-7,11H,1-3H3,(H2,14,15,17).
What are the key properties of propan-2-yl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 280.35 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 616931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).