3-(3-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine

C21H20N6O2 — CID 46359568

IUPAC3-(3-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine
SMILESCOc1cccc(-c2noc3ncnc(N4CCN(c5ccccn5)CC4)c23)c1
InChIInChI=1S/C21H20N6O2/c1-28-16-6-4-5-15(13-16)19-18-20(23-14-24-21(18)29-25-19)27-11-9-26(10-12-27)17-7-2-3-8-22-17/h2-8,13-14H,9-12H2,1H3
InChIKeyTWCKQLHIYLHUKN-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.02
Rot. Bonds4

About 3-(3-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine

3-(3-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine (PubChem CID 46359568) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine
PubChem CID46359568
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name3-(3-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine
SMILESCOc1cccc(-c2noc3ncnc(N4CCN(c5ccccn5)CC4)c23)c1
InChIInChI=1S/C21H20N6O2/c1-28-16-6-4-5-15(13-16)19-18-20(23-14-24-21(18)29-25-19)27-11-9-26(10-12-27)17-7-2-3-8-22-17/h2-8,13-14H,9-12H2,1H3
InChIKeyTWCKQLHIYLHUKN-UHFFFAOYSA-N
XLogP3.02
TPSA80.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine?
The IUPAC name of 3-(3-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine (CID 46359568) is 3-(3-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine.
What is the SMILES notation for 3-(3-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine?
The canonical SMILES for 3-(3-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine is COc1cccc(-c2noc3ncnc(N4CCN(c5ccccn5)CC4)c23)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine?
The InChIKey is TWCKQLHIYLHUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-28-16-6-4-5-15(13-16)19-18-20(23-14-24-21(18)29-25-19)27-11-9-26(10-12-27)17-7-2-3-8-22-17/h2-8,13-14H,9-12H2,1H3.
What are the key properties of 3-(3-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine?
3-(3-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine has a molecular weight of 388.43 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine is sourced from PubChem (CID 46359568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).