5-(3,3-dimethylbutan-2-yl)-3-pyrimidin-2-yl-1,2,4-oxadiazole;2-(3,3-dimethylbutoxy)-4-ethynylpyrimidine;2-(3,3-dimethylbutoxy)-5-ethynylpyrimidine;2-(3,3-dimethylbutoxy)pyrimidine;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2,4-oxadiazole;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2-oxazole;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;2-(2,2,4,4-tetramethylpentoxy)pyrimidine — IUPAC name, SMILES, InChIKey & properties

Name: 5-(3,3-dimethylbutan-2-yl)-3-pyrimidin-2-yl-1,2,4-oxadiazole;2-(3,3-dimethylbutoxy)-4-ethynylpyrimidine;2-(3,3-dimethylbutoxy)-5-ethynylpyrimidine;2-(3,3-dimethylbutoxy)pyrimidine;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2,4-oxadiazole;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2-oxazole;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;2-(2,2,4,4-tetramethylpentoxy)pyrimidine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 5-(3,3-dimethylbutan-2-yl)-3-pyrimidin-2-yl-1,2,4-oxadiazole;2-(3,3-dimethylbutoxy)-4-ethynylpyrimidine;2-(3,3-dimethylbutoxy)-5-ethynylpyrimidine;2-(3,3-dimethylbutoxy)pyrimidine;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2,4-oxadiazole;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2-oxazole;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;2-(2,2,4,4-tetramethylpentoxy)pyrimidine

5-(3,3-dimethylbutan-2-yl)-3-pyrimidin-2-yl-1,2,4-oxadiazole;2-(3,3-dimethylbutoxy)-4-ethynylpyrimidine;2-(3,3-dimethylbutoxy)-5-ethynylpyrimidine;2-(3,3-dimethylbutoxy)pyrimidine;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2,4-oxadiazole;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2-oxazole;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;2-(2,2,4,4-tetramethylpentoxy)pyrimidine (PubChem CID 159273258) has the molecular formula C103H146N20O9 and a molecular weight of 1808.43 g/mol. Its IUPAC name is 5-(3,3-dimethylbutan-2-yl)-3-pyrimidin-2-yl-1,2,4-oxadiazole;2-(3,3-dimethylbutoxy)-4-ethynylpyrimidine;2-(3,3-dimethylbutoxy)-5-ethynylpyrimidine;2-(3,3-dimethylbutoxy)pyrimidine;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2,4-oxadiazole;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2-oxazole;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;2-(2,2,4,4-tetramethylpentoxy)pyrimidine.

Molecular Properties

Compound Name	5-(3,3-dimethylbutan-2-yl)-3-pyrimidin-2-yl-1,2,4-oxadiazole;2-(3,3-dimethylbutoxy)-4-ethynylpyrimidine;2-(3,3-dimethylbutoxy)-5-ethynylpyrimidine;2-(3,3-dimethylbutoxy)pyrimidine;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2,4-oxadiazole;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2-oxazole;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;2-(2,2,4,4-tetramethylpentoxy)pyrimidine
PubChem CID	159273258
Molecular Formula	C103H146N20O9
Molecular Weight	1808.43 g/mol
Exact Mass	1807.16
IUPAC Name	5-(3,3-dimethylbutan-2-yl)-3-pyrimidin-2-yl-1,2,4-oxadiazole;2-(3,3-dimethylbutoxy)-4-ethynylpyrimidine;2-(3,3-dimethylbutoxy)-5-ethynylpyrimidine;2-(3,3-dimethylbutoxy)pyrimidine;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2,4-oxadiazole;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2-oxazole;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;2-(2,2,4,4-tetramethylpentoxy)pyrimidine
SMILES	C#Cc1ccnc(OCCC(C)(C)C)n1.C#Cc1cnc(OCCC(C)(C)C)nc1.CC(C)(C)CC(C)(C)COc1ncccn1.CC(C)(C)CCOc1ncccn1.CC(C)(C)Cc1cc(-c2ccccn2)on1.CC(C)(C)Cc1noc(-c2ccccn2)n1.CC(C)(C)OCc1cccnc1.CC(C)(C)OCc1ncccn1.CC(c1nc(-c2ncccn2)no1)C(C)(C)C
InChI	InChI=1S/C13H16N2O.C13H22N2O.C12H16N4O.C12H15N3O.2C12H16N2O.C10H16N2O.C10H15NO.C9H14N2O/c1-13(2,3)9-10-8-12(16-15-10)11-6-4-5-7-14-11;1-12(2,3)9-13(4,5)10-16-11-14-7-6-8-15-11;1-8(12(2,3)4)11-15-10(16-17-11)9-13-6-5-7-14-9;1-12(2,3)8-10-14-11(16-15-10)9-6-4-5-7-13-9;1-5-10-6-8-13-11(14-10)15-9-7-12(2,3)4;1-5-10-8-13-11(14-9-10)15-7-6-12(2,3)4;1-10(2,3)5-8-13-9-11-6-4-7-12-9;1-10(2,3)12-8-9-5-4-6-11-7-9;1-9(2,3)12-7-8-10-5-4-6-11-8/h4-8H,9H2,1-3H3;6-8H,9-10H2,1-5H3;5-8H,1-4H3;4-7H,8H2,1-3H3;1,6,8H,7,9H2,2-4H3;1,8-9H,6-7H2,2-4H3;4,6-7H,5,8H2,1-3H3;4-7H,8H2,1-3H3;4-6H,7H2,1-3H3
InChIKey	KXZCRISLMGWBCY-UHFFFAOYSA-N
XLogP	23.07
TPSA	352.60 Å²
H-Bond Donors
H-Bond Acceptors	29
Rotatable Bonds	23
Heavy Atoms	132
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1808.43
LogP ≤ 5	23.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Analyze 5-(3,3-dimethylbutan-2-yl)-3-pyrimidin-2-yl-1,2,4-oxadiazole;2-(3,3-dimethylbutoxy)-4-ethynylpyrimidine;2-(3,3-dimethylbutoxy)-5-ethynylpyrimidine;2-(3,3-dimethylbutoxy)pyrimidine;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2,4-oxadiazole;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2-oxazole;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;2-(2,2,4,4-tetramethylpentoxy)pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbutan-2-yl)-3-pyrimidin-2-yl-1,2,4-oxadiazole;2-(3,3-dimethylbutoxy)-4-ethynylpyrimidine;2-(3,3-dimethylbutoxy)-5-ethynylpyrimidine;2-(3,3-dimethylbutoxy)pyrimidine;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2,4-oxadiazole;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2-oxazole;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;2-(2,2,4,4-tetramethylpentoxy)pyrimidine?

The IUPAC name of 5-(3,3-dimethylbutan-2-yl)-3-pyrimidin-2-yl-1,2,4-oxadiazole;2-(3,3-dimethylbutoxy)-4-ethynylpyrimidine;2-(3,3-dimethylbutoxy)-5-ethynylpyrimidine;2-(3,3-dimethylbutoxy)pyrimidine;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2,4-oxadiazole;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2-oxazole;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;2-(2,2,4,4-tetramethylpentoxy)pyrimidine (CID 159273258) is 5-(3,3-dimethylbutan-2-yl)-3-pyrimidin-2-yl-1,2,4-oxadiazole;2-(3,3-dimethylbutoxy)-4-ethynylpyrimidine;2-(3,3-dimethylbutoxy)-5-ethynylpyrimidine;2-(3,3-dimethylbutoxy)pyrimidine;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2,4-oxadiazole;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2-oxazole;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;2-(2,2,4,4-tetramethylpentoxy)pyrimidine.

What is the SMILES notation for 5-(3,3-dimethylbutan-2-yl)-3-pyrimidin-2-yl-1,2,4-oxadiazole;2-(3,3-dimethylbutoxy)-4-ethynylpyrimidine;2-(3,3-dimethylbutoxy)-5-ethynylpyrimidine;2-(3,3-dimethylbutoxy)pyrimidine;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2,4-oxadiazole;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2-oxazole;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;2-(2,2,4,4-tetramethylpentoxy)pyrimidine?

The canonical SMILES for 5-(3,3-dimethylbutan-2-yl)-3-pyrimidin-2-yl-1,2,4-oxadiazole;2-(3,3-dimethylbutoxy)-4-ethynylpyrimidine;2-(3,3-dimethylbutoxy)-5-ethynylpyrimidine;2-(3,3-dimethylbutoxy)pyrimidine;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2,4-oxadiazole;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2-oxazole;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;2-(2,2,4,4-tetramethylpentoxy)pyrimidine is C#Cc1ccnc(OCCC(C)(C)C)n1.C#Cc1cnc(OCCC(C)(C)C)nc1.CC(C)(C)CC(C)(C)COc1ncccn1.CC(C)(C)CCOc1ncccn1.CC(C)(C)Cc1cc(-c2ccccn2)on1.CC(C)(C)Cc1noc(-c2ccccn2)n1.CC(C)(C)OCc1cccnc1.CC(C)(C)OCc1ncccn1.CC(c1nc(-c2ncccn2)no1)C(C)(C)C.

What is the InChIKey of 5-(3,3-dimethylbutan-2-yl)-3-pyrimidin-2-yl-1,2,4-oxadiazole;2-(3,3-dimethylbutoxy)-4-ethynylpyrimidine;2-(3,3-dimethylbutoxy)-5-ethynylpyrimidine;2-(3,3-dimethylbutoxy)pyrimidine;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2,4-oxadiazole;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2-oxazole;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;2-(2,2,4,4-tetramethylpentoxy)pyrimidine?

The InChIKey is KXZCRISLMGWBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O.C13H22N2O.C12H16N4O.C12H15N3O.2C12H16N2O.C10H16N2O.C10H15NO.C9H14N2O/c1-13(2,3)9-10-8-12(16-15-10)11-6-4-5-7-14-11;1-12(2,3)9-13(4,5)10-16-11-14-7-6-8-15-11;1-8(12(2,3)4)11-15-10(16-17-11)9-13-6-5-7-14-9;1-12(2,3)8-10-14-11(16-15-10)9-6-4-5-7-13-9;1-5-10-6-8-13-11(14-10)15-9-7-12(2,3)4;1-5-10-8-13-11(14-9-10)15-7-6-12(2,3)4;1-10(2,3)5-8-13-9-11-6-4-7-12-9;1-10(2,3)12-8-9-5-4-6-11-7-9;1-9(2,3)12-7-8-10-5-4-6-11-8/h4-8H,9H2,1-3H3;6-8H,9-10H2,1-5H3;5-8H,1-4H3;4-7H,8H2,1-3H3;1,6,8H,7,9H2,2-4H3;1,8-9H,6-7H2,2-4H3;4,6-7H,5,8H2,1-3H3;4-7H,8H2,1-3H3;4-6H,7H2,1-3H3.

What are the key properties of 5-(3,3-dimethylbutan-2-yl)-3-pyrimidin-2-yl-1,2,4-oxadiazole;2-(3,3-dimethylbutoxy)-4-ethynylpyrimidine;2-(3,3-dimethylbutoxy)-5-ethynylpyrimidine;2-(3,3-dimethylbutoxy)pyrimidine;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2,4-oxadiazole;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2-oxazole;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;2-(2,2,4,4-tetramethylpentoxy)pyrimidine?

Where does this data come from?

All data for 5-(3,3-dimethylbutan-2-yl)-3-pyrimidin-2-yl-1,2,4-oxadiazole;2-(3,3-dimethylbutoxy)-4-ethynylpyrimidine;2-(3,3-dimethylbutoxy)-5-ethynylpyrimidine;2-(3,3-dimethylbutoxy)pyrimidine;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2,4-oxadiazole;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2-oxazole;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;2-(2,2,4,4-tetramethylpentoxy)pyrimidine is sourced from PubChem (CID 159273258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).