4-(4-methyl-1,3-dioxetan-2-yl)-2-[4-(4-methylpyrimidin-2-yl)oxypiperidin-1-yl]-1,3-oxazole

C16H20N4O4 — CID 70846200

IUPAC4-(4-methyl-1,3-dioxetan-2-yl)-2-[4-(4-methylpyrimidin-2-yl)oxypiperidin-1-yl]-1,3-oxazole
SMILESCc1ccnc(OC2CCN(c3nc(C4OC(C)O4)co3)CC2)n1
InChIInChI=1S/C16H20N4O4/c1-10-3-6-17-15(18-10)24-12-4-7-20(8-5-12)16-19-13(9-21-16)14-22-11(2)23-14/h3,6,9,11-12,14H,4-5,7-8H2,1-2H3
InChIKeyQRBSWWQANYOPNH-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.21
Rot. Bonds4

About 4-(4-methyl-1,3-dioxetan-2-yl)-2-[4-(4-methylpyrimidin-2-yl)oxypiperidin-1-yl]-1,3-oxazole

4-(4-methyl-1,3-dioxetan-2-yl)-2-[4-(4-methylpyrimidin-2-yl)oxypiperidin-1-yl]-1,3-oxazole (PubChem CID 70846200) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-(4-methyl-1,3-dioxetan-2-yl)-2-[4-(4-methylpyrimidin-2-yl)oxypiperidin-1-yl]-1,3-oxazole.

Molecular Properties

Compound Name4-(4-methyl-1,3-dioxetan-2-yl)-2-[4-(4-methylpyrimidin-2-yl)oxypiperidin-1-yl]-1,3-oxazole
PubChem CID70846200
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name4-(4-methyl-1,3-dioxetan-2-yl)-2-[4-(4-methylpyrimidin-2-yl)oxypiperidin-1-yl]-1,3-oxazole
SMILESCc1ccnc(OC2CCN(c3nc(C4OC(C)O4)co3)CC2)n1
InChIInChI=1S/C16H20N4O4/c1-10-3-6-17-15(18-10)24-12-4-7-20(8-5-12)16-19-13(9-21-16)14-22-11(2)23-14/h3,6,9,11-12,14H,4-5,7-8H2,1-2H3
InChIKeyQRBSWWQANYOPNH-UHFFFAOYSA-N
XLogP2.21
TPSA82.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1,3-dioxetan-2-yl)-2-[4-(4-methylpyrimidin-2-yl)oxypiperidin-1-yl]-1,3-oxazole?
The IUPAC name of 4-(4-methyl-1,3-dioxetan-2-yl)-2-[4-(4-methylpyrimidin-2-yl)oxypiperidin-1-yl]-1,3-oxazole (CID 70846200) is 4-(4-methyl-1,3-dioxetan-2-yl)-2-[4-(4-methylpyrimidin-2-yl)oxypiperidin-1-yl]-1,3-oxazole.
What is the SMILES notation for 4-(4-methyl-1,3-dioxetan-2-yl)-2-[4-(4-methylpyrimidin-2-yl)oxypiperidin-1-yl]-1,3-oxazole?
The canonical SMILES for 4-(4-methyl-1,3-dioxetan-2-yl)-2-[4-(4-methylpyrimidin-2-yl)oxypiperidin-1-yl]-1,3-oxazole is Cc1ccnc(OC2CCN(c3nc(C4OC(C)O4)co3)CC2)n1.
What is the InChIKey of 4-(4-methyl-1,3-dioxetan-2-yl)-2-[4-(4-methylpyrimidin-2-yl)oxypiperidin-1-yl]-1,3-oxazole?
The InChIKey is QRBSWWQANYOPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-10-3-6-17-15(18-10)24-12-4-7-20(8-5-12)16-19-13(9-21-16)14-22-11(2)23-14/h3,6,9,11-12,14H,4-5,7-8H2,1-2H3.
What are the key properties of 4-(4-methyl-1,3-dioxetan-2-yl)-2-[4-(4-methylpyrimidin-2-yl)oxypiperidin-1-yl]-1,3-oxazole?
4-(4-methyl-1,3-dioxetan-2-yl)-2-[4-(4-methylpyrimidin-2-yl)oxypiperidin-1-yl]-1,3-oxazole has a molecular weight of 332.36 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1,3-dioxetan-2-yl)-2-[4-(4-methylpyrimidin-2-yl)oxypiperidin-1-yl]-1,3-oxazole is sourced from PubChem (CID 70846200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).