tert-butyl 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate

C20H24N4O3S — CID 16662192

IUPACtert-butyl 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate
SMILESCc1nc(C#Cc2cnc(OC3CCN(C(=O)OC(C)(C)C)CC3)nc2)cs1
InChIInChI=1S/C20H24N4O3S/c1-14-23-16(13-28-14)6-5-15-11-21-18(22-12-15)26-17-7-9-24(10-8-17)19(25)27-20(2,3)4/h11-13,17H,7-10H2,1-4H3
InChIKeyTZVDRMCGZOUBHY-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.42
Rot. Bonds2

About tert-butyl 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate (PubChem CID 16662192) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate
PubChem CID16662192
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Nametert-butyl 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate
SMILESCc1nc(C#Cc2cnc(OC3CCN(C(=O)OC(C)(C)C)CC3)nc2)cs1
InChIInChI=1S/C20H24N4O3S/c1-14-23-16(13-28-14)6-5-15-11-21-18(22-12-15)26-17-7-9-24(10-8-17)19(25)27-20(2,3)4/h11-13,17H,7-10H2,1-4H3
InChIKeyTZVDRMCGZOUBHY-UHFFFAOYSA-N
XLogP3.42
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate (CID 16662192) is tert-butyl 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate is Cc1nc(C#Cc2cnc(OC3CCN(C(=O)OC(C)(C)C)CC3)nc2)cs1.
What is the InChIKey of tert-butyl 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate?
The InChIKey is TZVDRMCGZOUBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-14-23-16(13-28-14)6-5-15-11-21-18(22-12-15)26-17-7-9-24(10-8-17)19(25)27-20(2,3)4/h11-13,17H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 16662192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).