butyl 4-[2-cyclopropyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidine-1-carboxylate

C21H28N4O3 — CID 175805439

IUPACbutyl 4-[2-cyclopropyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(c2nc(C3CC3)ncc2-c2cc(C)no2)CC1
InChIInChI=1S/C21H28N4O3/c1-3-4-11-27-21(26)25-9-7-15(8-10-25)19-17(18-12-14(2)24-28-18)13-22-20(23-19)16-5-6-16/h12-13,15-16H,3-11H2,1-2H3
InChIKeyMCMYUINWBZWQEH-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.43
Rot. Bonds6

About butyl 4-[2-cyclopropyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidine-1-carboxylate

butyl 4-[2-cyclopropyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidine-1-carboxylate (PubChem CID 175805439) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is butyl 4-[2-cyclopropyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[2-cyclopropyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidine-1-carboxylate
PubChem CID175805439
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Namebutyl 4-[2-cyclopropyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(c2nc(C3CC3)ncc2-c2cc(C)no2)CC1
InChIInChI=1S/C21H28N4O3/c1-3-4-11-27-21(26)25-9-7-15(8-10-25)19-17(18-12-14(2)24-28-18)13-22-20(23-19)16-5-6-16/h12-13,15-16H,3-11H2,1-2H3
InChIKeyMCMYUINWBZWQEH-UHFFFAOYSA-N
XLogP4.43
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-cyclopropyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of butyl 4-[2-cyclopropyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidine-1-carboxylate (CID 175805439) is butyl 4-[2-cyclopropyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-[2-cyclopropyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for butyl 4-[2-cyclopropyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidine-1-carboxylate is CCCCOC(=O)N1CCC(c2nc(C3CC3)ncc2-c2cc(C)no2)CC1.
What is the InChIKey of butyl 4-[2-cyclopropyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidine-1-carboxylate?
The InChIKey is MCMYUINWBZWQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-3-4-11-27-21(26)25-9-7-15(8-10-25)19-17(18-12-14(2)24-28-18)13-22-20(23-19)16-5-6-16/h12-13,15-16H,3-11H2,1-2H3.
What are the key properties of butyl 4-[2-cyclopropyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidine-1-carboxylate?
butyl 4-[2-cyclopropyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidine-1-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-cyclopropyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 175805439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).