tert-butyl 3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate

C18H23N3O3S — CID 139497052

IUPACtert-butyl 3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2nc(-c3cccs3)cc(=O)[nH]2)C1
InChIInChI=1S/C18H23N3O3S/c1-18(2,3)24-17(23)21-8-4-6-12(11-21)16-19-13(10-15(22)20-16)14-7-5-9-25-14/h5,7,9-10,12H,4,6,8,11H2,1-3H3,(H,19,20,22)
InChIKeyBNORUJQCZMFUHI-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.61
Rot. Bonds2

About tert-butyl 3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate

tert-butyl 3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate (PubChem CID 139497052) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is tert-butyl 3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate
PubChem CID139497052
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Nametert-butyl 3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2nc(-c3cccs3)cc(=O)[nH]2)C1
InChIInChI=1S/C18H23N3O3S/c1-18(2,3)24-17(23)21-8-4-6-12(11-21)16-19-13(10-15(22)20-16)14-7-5-9-25-14/h5,7,9-10,12H,4,6,8,11H2,1-3H3,(H,19,20,22)
InChIKeyBNORUJQCZMFUHI-UHFFFAOYSA-N
XLogP3.61
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate (CID 139497052) is tert-butyl 3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2nc(-c3cccs3)cc(=O)[nH]2)C1.
What is the InChIKey of tert-butyl 3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate?
The InChIKey is BNORUJQCZMFUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-18(2,3)24-17(23)21-8-4-6-12(11-21)16-19-13(10-15(22)20-16)14-7-5-9-25-14/h5,7,9-10,12H,4,6,8,11H2,1-3H3,(H,19,20,22).
What are the key properties of tert-butyl 3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate?
tert-butyl 3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate has a molecular weight of 361.47 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 139497052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).