ethyl 2-[4-[4-(2-pyridin-2-ylquinazolin-4-yl)piperazin-1-yl]phenoxy]acetate

C27H27N5O3 — CID 71664053

IUPACethyl 2-[4-[4-(2-pyridin-2-ylquinazolin-4-yl)piperazin-1-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(N2CCN(c3nc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIInChI=1S/C27H27N5O3/c1-2-34-25(33)19-35-21-12-10-20(11-13-21)31-15-17-32(18-16-31)27-22-7-3-4-8-23(22)29-26(30-27)24-9-5-6-14-28-24/h3-14H,2,15-19H2,1H3
InChIKeyQIKPJHPIQYDQGU-UHFFFAOYSA-N
MW469.55 g/mol
LogP3.96
Rot. Bonds7

About ethyl 2-[4-[4-(2-pyridin-2-ylquinazolin-4-yl)piperazin-1-yl]phenoxy]acetate

ethyl 2-[4-[4-(2-pyridin-2-ylquinazolin-4-yl)piperazin-1-yl]phenoxy]acetate (PubChem CID 71664053) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is ethyl 2-[4-[4-(2-pyridin-2-ylquinazolin-4-yl)piperazin-1-yl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(2-pyridin-2-ylquinazolin-4-yl)piperazin-1-yl]phenoxy]acetate
PubChem CID71664053
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Nameethyl 2-[4-[4-(2-pyridin-2-ylquinazolin-4-yl)piperazin-1-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(N2CCN(c3nc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIInChI=1S/C27H27N5O3/c1-2-34-25(33)19-35-21-12-10-20(11-13-21)31-15-17-32(18-16-31)27-22-7-3-4-8-23(22)29-26(30-27)24-9-5-6-14-28-24/h3-14H,2,15-19H2,1H3
InChIKeyQIKPJHPIQYDQGU-UHFFFAOYSA-N
XLogP3.96
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(2-pyridin-2-ylquinazolin-4-yl)piperazin-1-yl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[4-(2-pyridin-2-ylquinazolin-4-yl)piperazin-1-yl]phenoxy]acetate (CID 71664053) is ethyl 2-[4-[4-(2-pyridin-2-ylquinazolin-4-yl)piperazin-1-yl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[4-(2-pyridin-2-ylquinazolin-4-yl)piperazin-1-yl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[4-(2-pyridin-2-ylquinazolin-4-yl)piperazin-1-yl]phenoxy]acetate is CCOC(=O)COc1ccc(N2CCN(c3nc(-c4ccccn4)nc4ccccc34)CC2)cc1.
What is the InChIKey of ethyl 2-[4-[4-(2-pyridin-2-ylquinazolin-4-yl)piperazin-1-yl]phenoxy]acetate?
The InChIKey is QIKPJHPIQYDQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-2-34-25(33)19-35-21-12-10-20(11-13-21)31-15-17-32(18-16-31)27-22-7-3-4-8-23(22)29-26(30-27)24-9-5-6-14-28-24/h3-14H,2,15-19H2,1H3.
What are the key properties of ethyl 2-[4-[4-(2-pyridin-2-ylquinazolin-4-yl)piperazin-1-yl]phenoxy]acetate?
ethyl 2-[4-[4-(2-pyridin-2-ylquinazolin-4-yl)piperazin-1-yl]phenoxy]acetate has a molecular weight of 469.55 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(2-pyridin-2-ylquinazolin-4-yl)piperazin-1-yl]phenoxy]acetate is sourced from PubChem (CID 71664053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).