2-(4-tert-butylpiperazin-1-yl)-4-propan-2-ylpyrimidine;2-(4-ethylpiperazin-1-yl)-4-propan-2-ylpyrimidine;2-piperazin-1-yl-4-propan-2-ylpyrimidine

C39H66N12 — CID 159523212

IUPAC2-(4-tert-butylpiperazin-1-yl)-4-propan-2-ylpyrimidine;2-(4-ethylpiperazin-1-yl)-4-propan-2-ylpyrimidine;2-piperazin-1-yl-4-propan-2-ylpyrimidine
SMILESCC(C)c1ccnc(N2CCN(C(C)(C)C)CC2)n1.CC(C)c1ccnc(N2CCNCC2)n1.CCN1CCN(c2nccc(C(C)C)n2)CC1
InChIInChI=1S/C15H26N4.C13H22N4.C11H18N4/c1-12(2)13-6-7-16-14(17-13)18-8-10-19(11-9-18)15(3,4)5;1-4-16-7-9-17(10-8-16)13-14-6-5-12(15-13)11(2)3;1-9(2)10-3-4-13-11(14-10)15-7-5-12-6-8-15/h6-7,12H,8-11H2,1-5H3;5-6,11H,4,7-10H2,1-3H3;3-4,9,12H,5-8H2,1-2H3
InChIKeyMCBKIELDCRFZSW-UHFFFAOYSA-N
MW703.04 g/mol
LogP5.27
Rot. Bonds7

About 2-(4-tert-butylpiperazin-1-yl)-4-propan-2-ylpyrimidine;2-(4-ethylpiperazin-1-yl)-4-propan-2-ylpyrimidine;2-piperazin-1-yl-4-propan-2-ylpyrimidine

2-(4-tert-butylpiperazin-1-yl)-4-propan-2-ylpyrimidine;2-(4-ethylpiperazin-1-yl)-4-propan-2-ylpyrimidine;2-piperazin-1-yl-4-propan-2-ylpyrimidine (PubChem CID 159523212) has the molecular formula C39H66N12 and a molecular weight of 703.04 g/mol. Its IUPAC name is 2-(4-tert-butylpiperazin-1-yl)-4-propan-2-ylpyrimidine;2-(4-ethylpiperazin-1-yl)-4-propan-2-ylpyrimidine;2-piperazin-1-yl-4-propan-2-ylpyrimidine.

Molecular Properties

Compound Name2-(4-tert-butylpiperazin-1-yl)-4-propan-2-ylpyrimidine;2-(4-ethylpiperazin-1-yl)-4-propan-2-ylpyrimidine;2-piperazin-1-yl-4-propan-2-ylpyrimidine
PubChem CID159523212
Molecular FormulaC39H66N12
Molecular Weight703.04 g/mol
Exact Mass702.55
IUPAC Name2-(4-tert-butylpiperazin-1-yl)-4-propan-2-ylpyrimidine;2-(4-ethylpiperazin-1-yl)-4-propan-2-ylpyrimidine;2-piperazin-1-yl-4-propan-2-ylpyrimidine
SMILESCC(C)c1ccnc(N2CCN(C(C)(C)C)CC2)n1.CC(C)c1ccnc(N2CCNCC2)n1.CCN1CCN(c2nccc(C(C)C)n2)CC1
InChIInChI=1S/C15H26N4.C13H22N4.C11H18N4/c1-12(2)13-6-7-16-14(17-13)18-8-10-19(11-9-18)15(3,4)5;1-4-16-7-9-17(10-8-16)13-14-6-5-12(15-13)11(2)3;1-9(2)10-3-4-13-11(14-10)15-7-5-12-6-8-15/h6-7,12H,8-11H2,1-5H3;5-6,11H,4,7-10H2,1-3H3;3-4,9,12H,5-8H2,1-2H3
InChIKeyMCBKIELDCRFZSW-UHFFFAOYSA-N
XLogP5.27
TPSA105.57 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.04
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-(4-tert-butylpiperazin-1-yl)-4-propan-2-ylpyrimidine;2-(4-ethylpiperazin-1-yl)-4-propan-2-ylpyrimidine;2-piperazin-1-yl-4-propan-2-ylpyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylpiperazin-1-yl)-4-propan-2-ylpyrimidine;2-(4-ethylpiperazin-1-yl)-4-propan-2-ylpyrimidine;2-piperazin-1-yl-4-propan-2-ylpyrimidine?
The IUPAC name of 2-(4-tert-butylpiperazin-1-yl)-4-propan-2-ylpyrimidine;2-(4-ethylpiperazin-1-yl)-4-propan-2-ylpyrimidine;2-piperazin-1-yl-4-propan-2-ylpyrimidine (CID 159523212) is 2-(4-tert-butylpiperazin-1-yl)-4-propan-2-ylpyrimidine;2-(4-ethylpiperazin-1-yl)-4-propan-2-ylpyrimidine;2-piperazin-1-yl-4-propan-2-ylpyrimidine.
What is the SMILES notation for 2-(4-tert-butylpiperazin-1-yl)-4-propan-2-ylpyrimidine;2-(4-ethylpiperazin-1-yl)-4-propan-2-ylpyrimidine;2-piperazin-1-yl-4-propan-2-ylpyrimidine?
The canonical SMILES for 2-(4-tert-butylpiperazin-1-yl)-4-propan-2-ylpyrimidine;2-(4-ethylpiperazin-1-yl)-4-propan-2-ylpyrimidine;2-piperazin-1-yl-4-propan-2-ylpyrimidine is CC(C)c1ccnc(N2CCN(C(C)(C)C)CC2)n1.CC(C)c1ccnc(N2CCNCC2)n1.CCN1CCN(c2nccc(C(C)C)n2)CC1.
What is the InChIKey of 2-(4-tert-butylpiperazin-1-yl)-4-propan-2-ylpyrimidine;2-(4-ethylpiperazin-1-yl)-4-propan-2-ylpyrimidine;2-piperazin-1-yl-4-propan-2-ylpyrimidine?
The InChIKey is MCBKIELDCRFZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4.C13H22N4.C11H18N4/c1-12(2)13-6-7-16-14(17-13)18-8-10-19(11-9-18)15(3,4)5;1-4-16-7-9-17(10-8-16)13-14-6-5-12(15-13)11(2)3;1-9(2)10-3-4-13-11(14-10)15-7-5-12-6-8-15/h6-7,12H,8-11H2,1-5H3;5-6,11H,4,7-10H2,1-3H3;3-4,9,12H,5-8H2,1-2H3.
What are the key properties of 2-(4-tert-butylpiperazin-1-yl)-4-propan-2-ylpyrimidine;2-(4-ethylpiperazin-1-yl)-4-propan-2-ylpyrimidine;2-piperazin-1-yl-4-propan-2-ylpyrimidine?
2-(4-tert-butylpiperazin-1-yl)-4-propan-2-ylpyrimidine;2-(4-ethylpiperazin-1-yl)-4-propan-2-ylpyrimidine;2-piperazin-1-yl-4-propan-2-ylpyrimidine has a molecular weight of 703.04 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylpiperazin-1-yl)-4-propan-2-ylpyrimidine;2-(4-ethylpiperazin-1-yl)-4-propan-2-ylpyrimidine;2-piperazin-1-yl-4-propan-2-ylpyrimidine is sourced from PubChem (CID 159523212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).