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

C22H34N6O — CID 69026626

IUPAC2-tert-butyl-4-cyclopropyl-6-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine
SMILESCn1ccc(OCCCN2CCN(c3cc(C4CC4)nc(C(C)(C)C)n3)CC2)n1
InChIInChI=1S/C22H34N6O/c1-22(2,3)21-23-18(17-6-7-17)16-19(24-21)28-13-11-27(12-14-28)9-5-15-29-20-8-10-26(4)25-20/h8,10,16-17H,5-7,9,11-15H2,1-4H3
InChIKeyHPXMYSHGMSSYKQ-UHFFFAOYSA-N
MW398.56 g/mol
LogP2.98
Rot. Bonds7

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

2-tert-butyl-4-cyclopropyl-6-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine (PubChem CID 69026626) has the molecular formula C22H34N6O and a molecular weight of 398.56 g/mol. Its IUPAC name is 2-tert-butyl-4-cyclopropyl-6-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-cyclopropyl-6-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine
PubChem CID69026626
Molecular FormulaC22H34N6O
Molecular Weight398.56 g/mol
Exact Mass398.28
IUPAC Name2-tert-butyl-4-cyclopropyl-6-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine
SMILESCn1ccc(OCCCN2CCN(c3cc(C4CC4)nc(C(C)(C)C)n3)CC2)n1
InChIInChI=1S/C22H34N6O/c1-22(2,3)21-23-18(17-6-7-17)16-19(24-21)28-13-11-27(12-14-28)9-5-15-29-20-8-10-26(4)25-20/h8,10,16-17H,5-7,9,11-15H2,1-4H3
InChIKeyHPXMYSHGMSSYKQ-UHFFFAOYSA-N
XLogP2.98
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 52.98
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-cyclopropyl-6-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-tert-butyl-4-cyclopropyl-6-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine (CID 69026626) is 2-tert-butyl-4-cyclopropyl-6-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-tert-butyl-4-cyclopropyl-6-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-tert-butyl-4-cyclopropyl-6-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine is Cn1ccc(OCCCN2CCN(c3cc(C4CC4)nc(C(C)(C)C)n3)CC2)n1.
What is the InChIKey of 2-tert-butyl-4-cyclopropyl-6-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine?
The InChIKey is HPXMYSHGMSSYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O/c1-22(2,3)21-23-18(17-6-7-17)16-19(24-21)28-13-11-27(12-14-28)9-5-15-29-20-8-10-26(4)25-20/h8,10,16-17H,5-7,9,11-15H2,1-4H3.
What are the key properties of 2-tert-butyl-4-cyclopropyl-6-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine?
2-tert-butyl-4-cyclopropyl-6-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine has a molecular weight of 398.56 g/mol, XLogP of 2.98, 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-cyclopropyl-6-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 69026626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).