4-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-[1,2]oxazolo[5,4-d]pyrimidine

C22H20ClN5O — CID 20873355

IUPAC4-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-[1,2]oxazolo[5,4-d]pyrimidine
SMILESClc1ccc(-c2noc3ncnc(N4CCN(Cc5ccccc5)CC4)c23)cc1
InChIInChI=1S/C22H20ClN5O/c23-18-8-6-17(7-9-18)20-19-21(24-15-25-22(19)29-26-20)28-12-10-27(11-13-28)14-16-4-2-1-3-5-16/h1-9,15H,10-14H2
InChIKeyPXQARVWCNPVBQL-UHFFFAOYSA-N
MW405.89 g/mol
LogP4.26
Rot. Bonds4

About 4-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-[1,2]oxazolo[5,4-d]pyrimidine

4-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-[1,2]oxazolo[5,4-d]pyrimidine (PubChem CID 20873355) has the molecular formula C22H20ClN5O and a molecular weight of 405.89 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-[1,2]oxazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-[1,2]oxazolo[5,4-d]pyrimidine
PubChem CID20873355
Molecular FormulaC22H20ClN5O
Molecular Weight405.89 g/mol
Exact Mass405.14
IUPAC Name4-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-[1,2]oxazolo[5,4-d]pyrimidine
SMILESClc1ccc(-c2noc3ncnc(N4CCN(Cc5ccccc5)CC4)c23)cc1
InChIInChI=1S/C22H20ClN5O/c23-18-8-6-17(7-9-18)20-19-21(24-15-25-22(19)29-26-20)28-12-10-27(11-13-28)14-16-4-2-1-3-5-16/h1-9,15H,10-14H2
InChIKeyPXQARVWCNPVBQL-UHFFFAOYSA-N
XLogP4.26
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chlorophenyl)-4-[4-(4-chlorophenyl)piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine
CID 20873415
4-(4-benzylpiperazin-1-yl)-3-(2-methoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidine
CID 46359635
4-(4-benzylpiperazin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine
CID 16553301
3-(4-chlorophenyl)-4-[(3S)-3-phenylpyrrolidin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine
CID 92666806
3-(4-chlorophenyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine
CID 20873369
ethyl 4-(4-benzylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46340131
4-(4-benzylpiperazin-1-yl)-6-methylfuro[2,3-d]pyrimidine-5-carboxylic acid
CID 20873474
4-(4-benzylpiperazin-1-yl)-5-chloropyrimidine
CID 130167475
4-(4-benzylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-5-amine
CID 19137255
N-[2-(4-chlorophenyl)ethyl]-1-[3-(4-methylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 46364227
(4-benzylpiperazin-1-yl)-[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]methanone
CID 20929323
1-benzyl-4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]-1,4-diazepane
CID 143313316

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-[1,2]oxazolo[5,4-d]pyrimidine?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-[1,2]oxazolo[5,4-d]pyrimidine (CID 20873355) is 4-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-[1,2]oxazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-[1,2]oxazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-[1,2]oxazolo[5,4-d]pyrimidine is Clc1ccc(-c2noc3ncnc(N4CCN(Cc5ccccc5)CC4)c23)cc1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-[1,2]oxazolo[5,4-d]pyrimidine?
The InChIKey is PXQARVWCNPVBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O/c23-18-8-6-17(7-9-18)20-19-21(24-15-25-22(19)29-26-20)28-12-10-27(11-13-28)14-16-4-2-1-3-5-16/h1-9,15H,10-14H2.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-[1,2]oxazolo[5,4-d]pyrimidine?
4-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-[1,2]oxazolo[5,4-d]pyrimidine has a molecular weight of 405.89 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-[1,2]oxazolo[5,4-d]pyrimidine is sourced from PubChem (CID 20873355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).