1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorophenoxy)ethyl]piperazin-2-one

C21H22ClN5O2 — CID 54455575

IUPAC1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorophenoxy)ethyl]piperazin-2-one
SMILESNc1ncnc2cc(CN3CCN(CCOc4ccc(Cl)cc4)CC3=O)ccc12
InChIInChI=1S/C21H22ClN5O2/c22-16-2-4-17(5-3-16)29-10-9-26-7-8-27(20(28)13-26)12-15-1-6-18-19(11-15)24-14-25-21(18)23/h1-6,11,14H,7-10,12-13H2,(H2,23,24,25)
InChIKeyWXYQDCFUOLKYFG-UHFFFAOYSA-N
MW411.89 g/mol
LogP2.59
Rot. Bonds6

About 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorophenoxy)ethyl]piperazin-2-one

1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorophenoxy)ethyl]piperazin-2-one (PubChem CID 54455575) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorophenoxy)ethyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorophenoxy)ethyl]piperazin-2-one
PubChem CID54455575
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorophenoxy)ethyl]piperazin-2-one
SMILESNc1ncnc2cc(CN3CCN(CCOc4ccc(Cl)cc4)CC3=O)ccc12
InChIInChI=1S/C21H22ClN5O2/c22-16-2-4-17(5-3-16)29-10-9-26-7-8-27(20(28)13-26)12-15-1-6-18-19(11-15)24-14-25-21(18)23/h1-6,11,14H,7-10,12-13H2,(H2,23,24,25)
InChIKeyWXYQDCFUOLKYFG-UHFFFAOYSA-N
XLogP2.59
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorophenoxy)ethyl]piperazin-2-one?
The IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorophenoxy)ethyl]piperazin-2-one (CID 54455575) is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorophenoxy)ethyl]piperazin-2-one.
What is the SMILES notation for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorophenoxy)ethyl]piperazin-2-one?
The canonical SMILES for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorophenoxy)ethyl]piperazin-2-one is Nc1ncnc2cc(CN3CCN(CCOc4ccc(Cl)cc4)CC3=O)ccc12.
What is the InChIKey of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorophenoxy)ethyl]piperazin-2-one?
The InChIKey is WXYQDCFUOLKYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c22-16-2-4-17(5-3-16)29-10-9-26-7-8-27(20(28)13-26)12-15-1-6-18-19(11-15)24-14-25-21(18)23/h1-6,11,14H,7-10,12-13H2,(H2,23,24,25).
What are the key properties of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorophenoxy)ethyl]piperazin-2-one?
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorophenoxy)ethyl]piperazin-2-one has a molecular weight of 411.89 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorophenoxy)ethyl]piperazin-2-one is sourced from PubChem (CID 54455575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).