tert-butyl 3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate;2-piperidin-3-yl-4-thiophen-2-yl-1H-pyrimidin-6-one;propane;hydrochloride

C34H47ClN6O4S2 — CID 160815155

IUPACtert-butyl 3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate;2-piperidin-3-yl-4-thiophen-2-yl-1H-pyrimidin-6-one;propane;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCCC(c2nc(-c3cccs3)cc(=O)[nH]2)C1.CCC.Cl.O=c1cc(-c2cccs2)nc(C2CCCNC2)[nH]1
InChIInChI=1S/C18H23N3O3S.C13H15N3OS.C3H8.ClH/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;17-12-7-10(11-4-2-6-18-11)15-13(16-12)9-3-1-5-14-8-9;1-3-2;/h5,7,9-10,12H,4,6,8,11H2,1-3H3,(H,19,20,22);2,4,6-7,9,14H,1,3,5,8H2,(H,15,16,17);3H2,1-2H3;1H
InChIKeyPVRYWPFOEJYOAT-UHFFFAOYSA-N
MW703.38 g/mol
LogP7.42
Rot. Bonds4

About tert-butyl 3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate;2-piperidin-3-yl-4-thiophen-2-yl-1H-pyrimidin-6-one;propane;hydrochloride

tert-butyl 3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate;2-piperidin-3-yl-4-thiophen-2-yl-1H-pyrimidin-6-one;propane;hydrochloride (PubChem CID 160815155) has the molecular formula C34H47ClN6O4S2 and a molecular weight of 703.38 g/mol. Its IUPAC name is tert-butyl 3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate;2-piperidin-3-yl-4-thiophen-2-yl-1H-pyrimidin-6-one;propane;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate;2-piperidin-3-yl-4-thiophen-2-yl-1H-pyrimidin-6-one;propane;hydrochloride
PubChem CID160815155
Molecular FormulaC34H47ClN6O4S2
Molecular Weight703.38 g/mol
Exact Mass702.28
IUPAC Nametert-butyl 3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate;2-piperidin-3-yl-4-thiophen-2-yl-1H-pyrimidin-6-one;propane;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCCC(c2nc(-c3cccs3)cc(=O)[nH]2)C1.CCC.Cl.O=c1cc(-c2cccs2)nc(C2CCCNC2)[nH]1
InChIInChI=1S/C18H23N3O3S.C13H15N3OS.C3H8.ClH/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;17-12-7-10(11-4-2-6-18-11)15-13(16-12)9-3-1-5-14-8-9;1-3-2;/h5,7,9-10,12H,4,6,8,11H2,1-3H3,(H,19,20,22);2,4,6-7,9,14H,1,3,5,8H2,(H,15,16,17);3H2,1-2H3;1H
InChIKeyPVRYWPFOEJYOAT-UHFFFAOYSA-N
XLogP7.42
TPSA133.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.38
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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;2-piperidin-3-yl-4-thiophen-2-yl-1H-pyrimidin-6-one;propane;hydrochloride?
The IUPAC name of tert-butyl 3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate;2-piperidin-3-yl-4-thiophen-2-yl-1H-pyrimidin-6-one;propane;hydrochloride (CID 160815155) is tert-butyl 3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate;2-piperidin-3-yl-4-thiophen-2-yl-1H-pyrimidin-6-one;propane;hydrochloride.
What is the SMILES notation for tert-butyl 3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate;2-piperidin-3-yl-4-thiophen-2-yl-1H-pyrimidin-6-one;propane;hydrochloride?
The canonical SMILES for tert-butyl 3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate;2-piperidin-3-yl-4-thiophen-2-yl-1H-pyrimidin-6-one;propane;hydrochloride is CC(C)(C)OC(=O)N1CCCC(c2nc(-c3cccs3)cc(=O)[nH]2)C1.CCC.Cl.O=c1cc(-c2cccs2)nc(C2CCCNC2)[nH]1.
What is the InChIKey of tert-butyl 3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate;2-piperidin-3-yl-4-thiophen-2-yl-1H-pyrimidin-6-one;propane;hydrochloride?
The InChIKey is PVRYWPFOEJYOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S.C13H15N3OS.C3H8.ClH/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;17-12-7-10(11-4-2-6-18-11)15-13(16-12)9-3-1-5-14-8-9;1-3-2;/h5,7,9-10,12H,4,6,8,11H2,1-3H3,(H,19,20,22);2,4,6-7,9,14H,1,3,5,8H2,(H,15,16,17);3H2,1-2H3;1H.
What are the key properties of tert-butyl 3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate;2-piperidin-3-yl-4-thiophen-2-yl-1H-pyrimidin-6-one;propane;hydrochloride?
tert-butyl 3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate;2-piperidin-3-yl-4-thiophen-2-yl-1H-pyrimidin-6-one;propane;hydrochloride has a molecular weight of 703.38 g/mol, XLogP of 7.42, 4 rotatable bonds, 3 hydrogen bond donors, and 9 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;2-piperidin-3-yl-4-thiophen-2-yl-1H-pyrimidin-6-one;propane;hydrochloride is sourced from PubChem (CID 160815155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).