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

C21H17Cl2N5O — CID 20873415

IUPAC3-(4-chlorophenyl)-4-[4-(4-chlorophenyl)piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine
SMILESClc1ccc(-c2noc3ncnc(N4CCN(c5ccc(Cl)cc5)CC4)c23)cc1
InChIInChI=1S/C21H17Cl2N5O/c22-15-3-1-14(2-4-15)19-18-20(24-13-25-21(18)29-26-19)28-11-9-27(10-12-28)17-7-5-16(23)6-8-17/h1-8,13H,9-12H2
InChIKeyMNAGJDQIXGUFHD-UHFFFAOYSA-N
MW426.31 g/mol
LogP4.92
Rot. Bonds3

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

3-(4-chlorophenyl)-4-[4-(4-chlorophenyl)piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine (PubChem CID 20873415) has the molecular formula C21H17Cl2N5O and a molecular weight of 426.31 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[4-(4-chlorophenyl)piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[4-(4-chlorophenyl)piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine
PubChem CID20873415
Molecular FormulaC21H17Cl2N5O
Molecular Weight426.31 g/mol
Exact Mass425.08
IUPAC Name3-(4-chlorophenyl)-4-[4-(4-chlorophenyl)piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine
SMILESClc1ccc(-c2noc3ncnc(N4CCN(c5ccc(Cl)cc5)CC4)c23)cc1
InChIInChI=1S/C21H17Cl2N5O/c22-15-3-1-14(2-4-15)19-18-20(24-13-25-21(18)29-26-19)28-11-9-27(10-12-28)17-7-5-16(23)6-8-17/h1-8,13H,9-12H2
InChIKeyMNAGJDQIXGUFHD-UHFFFAOYSA-N
XLogP4.92
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-[4-(4-chlorophenyl)piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine?
The IUPAC name of 3-(4-chlorophenyl)-4-[4-(4-chlorophenyl)piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine (CID 20873415) is 3-(4-chlorophenyl)-4-[4-(4-chlorophenyl)piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[4-(4-chlorophenyl)piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine?
The canonical SMILES for 3-(4-chlorophenyl)-4-[4-(4-chlorophenyl)piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine is Clc1ccc(-c2noc3ncnc(N4CCN(c5ccc(Cl)cc5)CC4)c23)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-[4-(4-chlorophenyl)piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine?
The InChIKey is MNAGJDQIXGUFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5O/c22-15-3-1-14(2-4-15)19-18-20(24-13-25-21(18)29-26-19)28-11-9-27(10-12-28)17-7-5-16(23)6-8-17/h1-8,13H,9-12H2.
What are the key properties of 3-(4-chlorophenyl)-4-[4-(4-chlorophenyl)piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine?
3-(4-chlorophenyl)-4-[4-(4-chlorophenyl)piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine has a molecular weight of 426.31 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-[4-(4-chlorophenyl)piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine is sourced from PubChem (CID 20873415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).