2-[(3S)-3-benzylpiperazin-1-yl]-4-(4-imidazol-1-ylphenoxy)-5-methylpyrimidine;2,2,2-trifluoroacetic acid

C27H27F3N6O3 — CID 70695571

IUPAC2-[(3S)-3-benzylpiperazin-1-yl]-4-(4-imidazol-1-ylphenoxy)-5-methylpyrimidine;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCN[C@@H](Cc3ccccc3)C2)nc1Oc1ccc(-n2ccnc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26N6O.C2HF3O2/c1-19-16-28-25(30-14-12-27-21(17-30)15-20-5-3-2-4-6-20)29-24(19)32-23-9-7-22(8-10-23)31-13-11-26-18-31;3-2(4,5)1(6)7/h2-11,13,16,18,21,27H,12,14-15,17H2,1H3;(H,6,7)/t21-;/m0./s1
InChIKeySMSYPDWFRYOMOH-BOXHHOBZSA-N
MW540.55 g/mol
LogP4.42
Rot. Bonds6

About 2-[(3S)-3-benzylpiperazin-1-yl]-4-(4-imidazol-1-ylphenoxy)-5-methylpyrimidine;2,2,2-trifluoroacetic acid

2-[(3S)-3-benzylpiperazin-1-yl]-4-(4-imidazol-1-ylphenoxy)-5-methylpyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 70695571) has the molecular formula C27H27F3N6O3 and a molecular weight of 540.55 g/mol. Its IUPAC name is 2-[(3S)-3-benzylpiperazin-1-yl]-4-(4-imidazol-1-ylphenoxy)-5-methylpyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3S)-3-benzylpiperazin-1-yl]-4-(4-imidazol-1-ylphenoxy)-5-methylpyrimidine;2,2,2-trifluoroacetic acid
PubChem CID70695571
Molecular FormulaC27H27F3N6O3
Molecular Weight540.55 g/mol
Exact Mass540.21
IUPAC Name2-[(3S)-3-benzylpiperazin-1-yl]-4-(4-imidazol-1-ylphenoxy)-5-methylpyrimidine;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCN[C@@H](Cc3ccccc3)C2)nc1Oc1ccc(-n2ccnc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26N6O.C2HF3O2/c1-19-16-28-25(30-14-12-27-21(17-30)15-20-5-3-2-4-6-20)29-24(19)32-23-9-7-22(8-10-23)31-13-11-26-18-31;3-2(4,5)1(6)7/h2-11,13,16,18,21,27H,12,14-15,17H2,1H3;(H,6,7)/t21-;/m0./s1
InChIKeySMSYPDWFRYOMOH-BOXHHOBZSA-N
XLogP4.42
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.55
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-benzylpiperazin-1-yl]-4-(4-imidazol-1-ylphenoxy)-5-methylpyrimidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3S)-3-benzylpiperazin-1-yl]-4-(4-imidazol-1-ylphenoxy)-5-methylpyrimidine;2,2,2-trifluoroacetic acid (CID 70695571) is 2-[(3S)-3-benzylpiperazin-1-yl]-4-(4-imidazol-1-ylphenoxy)-5-methylpyrimidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3S)-3-benzylpiperazin-1-yl]-4-(4-imidazol-1-ylphenoxy)-5-methylpyrimidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3S)-3-benzylpiperazin-1-yl]-4-(4-imidazol-1-ylphenoxy)-5-methylpyrimidine;2,2,2-trifluoroacetic acid is Cc1cnc(N2CCN[C@@H](Cc3ccccc3)C2)nc1Oc1ccc(-n2ccnc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3S)-3-benzylpiperazin-1-yl]-4-(4-imidazol-1-ylphenoxy)-5-methylpyrimidine;2,2,2-trifluoroacetic acid?
The InChIKey is SMSYPDWFRYOMOH-BOXHHOBZSA-N. The full InChI is InChI=1S/C25H26N6O.C2HF3O2/c1-19-16-28-25(30-14-12-27-21(17-30)15-20-5-3-2-4-6-20)29-24(19)32-23-9-7-22(8-10-23)31-13-11-26-18-31;3-2(4,5)1(6)7/h2-11,13,16,18,21,27H,12,14-15,17H2,1H3;(H,6,7)/t21-;/m0./s1.
What are the key properties of 2-[(3S)-3-benzylpiperazin-1-yl]-4-(4-imidazol-1-ylphenoxy)-5-methylpyrimidine;2,2,2-trifluoroacetic acid?
2-[(3S)-3-benzylpiperazin-1-yl]-4-(4-imidazol-1-ylphenoxy)-5-methylpyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 540.55 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-benzylpiperazin-1-yl]-4-(4-imidazol-1-ylphenoxy)-5-methylpyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70695571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).