2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]pyrimidine;(Z)-but-2-enedioic acid

C27H30N4O5 — CID 23723194

IUPAC2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]pyrimidine;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.c1ccc(C(OCCN2CCN(c3ncccn3)CC2)c2ccccc2)cc1
InChIInChI=1S/C23H26N4O.C4H4O4/c1-3-8-20(9-4-1)22(21-10-5-2-6-11-21)28-19-18-26-14-16-27(17-15-26)23-24-12-7-13-25-23;5-3(6)1-2-4(7)8/h1-13,22H,14-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyROGBPALXDVBLDS-BTJKTKAUSA-N
MW490.56 g/mol
LogP3.12
Rot. Bonds9

About 2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]pyrimidine;(Z)-but-2-enedioic acid

2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]pyrimidine;(Z)-but-2-enedioic acid (PubChem CID 23723194) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]pyrimidine;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]pyrimidine;(Z)-but-2-enedioic acid
PubChem CID23723194
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Name2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]pyrimidine;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.c1ccc(C(OCCN2CCN(c3ncccn3)CC2)c2ccccc2)cc1
InChIInChI=1S/C23H26N4O.C4H4O4/c1-3-8-20(9-4-1)22(21-10-5-2-6-11-21)28-19-18-26-14-16-27(17-15-26)23-24-12-7-13-25-23;5-3(6)1-2-4(7)8/h1-13,22H,14-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyROGBPALXDVBLDS-BTJKTKAUSA-N
XLogP3.12
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]pyrimidine;(Z)-but-2-enedioic acid?
The IUPAC name of 2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]pyrimidine;(Z)-but-2-enedioic acid (CID 23723194) is 2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]pyrimidine;(Z)-but-2-enedioic acid.
What is the SMILES notation for 2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]pyrimidine;(Z)-but-2-enedioic acid?
The canonical SMILES for 2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]pyrimidine;(Z)-but-2-enedioic acid is O=C(O)/C=C\C(=O)O.c1ccc(C(OCCN2CCN(c3ncccn3)CC2)c2ccccc2)cc1.
What is the InChIKey of 2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]pyrimidine;(Z)-but-2-enedioic acid?
The InChIKey is ROGBPALXDVBLDS-BTJKTKAUSA-N. The full InChI is InChI=1S/C23H26N4O.C4H4O4/c1-3-8-20(9-4-1)22(21-10-5-2-6-11-21)28-19-18-26-14-16-27(17-15-26)23-24-12-7-13-25-23;5-3(6)1-2-4(7)8/h1-13,22H,14-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]pyrimidine;(Z)-but-2-enedioic acid?
2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]pyrimidine;(Z)-but-2-enedioic acid has a molecular weight of 490.56 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]pyrimidine;(Z)-but-2-enedioic acid is sourced from PubChem (CID 23723194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).