tert-butyl 4-[3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropyl]piperazine-1-carboxylate

C23H32N4O3 — CID 118722999

IUPACtert-butyl 4-[3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropyl]piperazine-1-carboxylate
SMILESCc1cc(OCCCN2CCN(C(=O)OC(C)(C)C)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C23H32N4O3/c1-18-17-20(25-21(24-18)19-9-6-5-7-10-19)29-16-8-11-26-12-14-27(15-13-26)22(28)30-23(2,3)4/h5-7,9-10,17H,8,11-16H2,1-4H3
InChIKeyOBLKYJJWRQKMQM-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.77
Rot. Bonds6

About tert-butyl 4-[3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropyl]piperazine-1-carboxylate

tert-butyl 4-[3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropyl]piperazine-1-carboxylate (PubChem CID 118722999) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is tert-butyl 4-[3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropyl]piperazine-1-carboxylate
PubChem CID118722999
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Nametert-butyl 4-[3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropyl]piperazine-1-carboxylate
SMILESCc1cc(OCCCN2CCN(C(=O)OC(C)(C)C)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C23H32N4O3/c1-18-17-20(25-21(24-18)19-9-6-5-7-10-19)29-16-8-11-26-12-14-27(15-13-26)22(28)30-23(2,3)4/h5-7,9-10,17H,8,11-16H2,1-4H3
InChIKeyOBLKYJJWRQKMQM-UHFFFAOYSA-N
XLogP3.77
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.77
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 tert-butyl 4-[3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropyl]piperazine-1-carboxylate (CID 118722999) is tert-butyl 4-[3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropyl]piperazine-1-carboxylate is Cc1cc(OCCCN2CCN(C(=O)OC(C)(C)C)CC2)nc(-c2ccccc2)n1.
What is the InChIKey of tert-butyl 4-[3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropyl]piperazine-1-carboxylate?
The InChIKey is OBLKYJJWRQKMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-18-17-20(25-21(24-18)19-9-6-5-7-10-19)29-16-8-11-26-12-14-27(15-13-26)22(28)30-23(2,3)4/h5-7,9-10,17H,8,11-16H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropyl]piperazine-1-carboxylate has a molecular weight of 412.53 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropyl]piperazine-1-carboxylate is sourced from PubChem (CID 118722999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).