2-tert-butyl-4-cyclobutyl-6-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine

C23H36N6O — CID 69026015

IUPAC2-tert-butyl-4-cyclobutyl-6-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine
SMILESCn1ccc(OCCCN2CCN(c3cc(C4CCC4)nc(C(C)(C)C)n3)CC2)n1
InChIInChI=1S/C23H36N6O/c1-23(2,3)22-24-19(18-7-5-8-18)17-20(25-22)29-14-12-28(13-15-29)10-6-16-30-21-9-11-27(4)26-21/h9,11,17-18H,5-8,10,12-16H2,1-4H3
InChIKeyVQSNFSUJMWEZGC-UHFFFAOYSA-N
MW412.58 g/mol
LogP3.37
Rot. Bonds7

About 2-tert-butyl-4-cyclobutyl-6-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine

2-tert-butyl-4-cyclobutyl-6-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine (PubChem CID 69026015) has the molecular formula C23H36N6O and a molecular weight of 412.58 g/mol. Its IUPAC name is 2-tert-butyl-4-cyclobutyl-6-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-cyclobutyl-6-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine
PubChem CID69026015
Molecular FormulaC23H36N6O
Molecular Weight412.58 g/mol
Exact Mass412.30
IUPAC Name2-tert-butyl-4-cyclobutyl-6-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine
SMILESCn1ccc(OCCCN2CCN(c3cc(C4CCC4)nc(C(C)(C)C)n3)CC2)n1
InChIInChI=1S/C23H36N6O/c1-23(2,3)22-24-19(18-7-5-8-18)17-20(25-22)29-14-12-28(13-15-29)10-6-16-30-21-9-11-27(4)26-21/h9,11,17-18H,5-8,10,12-16H2,1-4H3
InChIKeyVQSNFSUJMWEZGC-UHFFFAOYSA-N
XLogP3.37
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-tert-butyl-4-cyclobutyl-6-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-tert-butyl-4-cyclobutyl-6-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine (CID 69026015) is 2-tert-butyl-4-cyclobutyl-6-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-tert-butyl-4-cyclobutyl-6-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-tert-butyl-4-cyclobutyl-6-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine is Cn1ccc(OCCCN2CCN(c3cc(C4CCC4)nc(C(C)(C)C)n3)CC2)n1.
What is the InChIKey of 2-tert-butyl-4-cyclobutyl-6-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine?
The InChIKey is VQSNFSUJMWEZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O/c1-23(2,3)22-24-19(18-7-5-8-18)17-20(25-22)29-14-12-28(13-15-29)10-6-16-30-21-9-11-27(4)26-21/h9,11,17-18H,5-8,10,12-16H2,1-4H3.
What are the key properties of 2-tert-butyl-4-cyclobutyl-6-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine?
2-tert-butyl-4-cyclobutyl-6-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine has a molecular weight of 412.58 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-cyclobutyl-6-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 69026015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).