3-(4-methylphenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine

C22H27N5O — CID 46359681

IUPAC3-(4-methylphenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine
SMILESCc1ccc(-c2noc3ncnc(N4CCC(N5CCCCC5)CC4)c23)cc1
InChIInChI=1S/C22H27N5O/c1-16-5-7-17(8-6-16)20-19-21(23-15-24-22(19)28-25-20)27-13-9-18(10-14-27)26-11-3-2-4-12-26/h5-8,15,18H,2-4,9-14H2,1H3
InChIKeyQTRFFOWHSZITNP-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.05
Rot. Bonds3

About 3-(4-methylphenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine

3-(4-methylphenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine (PubChem CID 46359681) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-(4-methylphenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name3-(4-methylphenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine
PubChem CID46359681
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name3-(4-methylphenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine
SMILESCc1ccc(-c2noc3ncnc(N4CCC(N5CCCCC5)CC4)c23)cc1
InChIInChI=1S/C22H27N5O/c1-16-5-7-17(8-6-16)20-19-21(23-15-24-22(19)28-25-20)27-13-9-18(10-14-27)26-11-3-2-4-12-26/h5-8,15,18H,2-4,9-14H2,1H3
InChIKeyQTRFFOWHSZITNP-UHFFFAOYSA-N
XLogP4.05
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine?
The IUPAC name of 3-(4-methylphenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine (CID 46359681) is 3-(4-methylphenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine.
What is the SMILES notation for 3-(4-methylphenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine?
The canonical SMILES for 3-(4-methylphenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine is Cc1ccc(-c2noc3ncnc(N4CCC(N5CCCCC5)CC4)c23)cc1.
What is the InChIKey of 3-(4-methylphenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine?
The InChIKey is QTRFFOWHSZITNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-16-5-7-17(8-6-16)20-19-21(23-15-24-22(19)28-25-20)27-13-9-18(10-14-27)26-11-3-2-4-12-26/h5-8,15,18H,2-4,9-14H2,1H3.
What are the key properties of 3-(4-methylphenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine?
3-(4-methylphenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine has a molecular weight of 377.49 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine is sourced from PubChem (CID 46359681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).