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

C25H38N6O — CID 69026663

IUPAC2-tert-butyl-4-cyclobutyl-6-[4-[3-(1-cyclopropylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine
SMILESCC(C)(C)c1nc(C2CCC2)cc(N2CCN(CCCOc3ccn(C4CC4)n3)CC2)n1
InChIInChI=1S/C25H38N6O/c1-25(2,3)24-26-21(19-6-4-7-19)18-22(27-24)30-15-13-29(14-16-30)11-5-17-32-23-10-12-31(28-23)20-8-9-20/h10,12,18-20H,4-9,11,13-17H2,1-3H3
InChIKeyLXJCAPRNGZUBQD-UHFFFAOYSA-N
MW438.62 g/mol
LogP4.16
Rot. Bonds8

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

2-tert-butyl-4-cyclobutyl-6-[4-[3-(1-cyclopropylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine (PubChem CID 69026663) has the molecular formula C25H38N6O and a molecular weight of 438.62 g/mol. Its IUPAC name is 2-tert-butyl-4-cyclobutyl-6-[4-[3-(1-cyclopropylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-cyclobutyl-6-[4-[3-(1-cyclopropylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine
PubChem CID69026663
Molecular FormulaC25H38N6O
Molecular Weight438.62 g/mol
Exact Mass438.31
IUPAC Name2-tert-butyl-4-cyclobutyl-6-[4-[3-(1-cyclopropylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine
SMILESCC(C)(C)c1nc(C2CCC2)cc(N2CCN(CCCOc3ccn(C4CC4)n3)CC2)n1
InChIInChI=1S/C25H38N6O/c1-25(2,3)24-26-21(19-6-4-7-19)18-22(27-24)30-15-13-29(14-16-30)11-5-17-32-23-10-12-31(28-23)20-8-9-20/h10,12,18-20H,4-9,11,13-17H2,1-3H3
InChIKeyLXJCAPRNGZUBQD-UHFFFAOYSA-N
XLogP4.16
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 54.16
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-cyclopropylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-tert-butyl-4-cyclobutyl-6-[4-[3-(1-cyclopropylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine (CID 69026663) is 2-tert-butyl-4-cyclobutyl-6-[4-[3-(1-cyclopropylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-tert-butyl-4-cyclobutyl-6-[4-[3-(1-cyclopropylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-tert-butyl-4-cyclobutyl-6-[4-[3-(1-cyclopropylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine is CC(C)(C)c1nc(C2CCC2)cc(N2CCN(CCCOc3ccn(C4CC4)n3)CC2)n1.
What is the InChIKey of 2-tert-butyl-4-cyclobutyl-6-[4-[3-(1-cyclopropylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine?
The InChIKey is LXJCAPRNGZUBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O/c1-25(2,3)24-26-21(19-6-4-7-19)18-22(27-24)30-15-13-29(14-16-30)11-5-17-32-23-10-12-31(28-23)20-8-9-20/h10,12,18-20H,4-9,11,13-17H2,1-3H3.
What are the key properties of 2-tert-butyl-4-cyclobutyl-6-[4-[3-(1-cyclopropylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine?
2-tert-butyl-4-cyclobutyl-6-[4-[3-(1-cyclopropylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine has a molecular weight of 438.62 g/mol, XLogP of 4.16, 8 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-cyclopropylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 69026663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).