8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(1-phenylethylamino)pyrimidin-5-yl]methanone

C21H26N4O2 — CID 170310115

IUPAC8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(1-phenylethylamino)pyrimidin-5-yl]methanone
SMILESCC(Nc1ncc(C(=O)N2CCC3(CCOCC3)C2)cn1)c1ccccc1
InChIInChI=1S/C21H26N4O2/c1-16(17-5-3-2-4-6-17)24-20-22-13-18(14-23-20)19(26)25-10-7-21(15-25)8-11-27-12-9-21/h2-6,13-14,16H,7-12,15H2,1H3,(H,22,23,24)
InChIKeyPDOGQZXJERFQPF-UHFFFAOYSA-N
MW366.47 g/mol
LogP3.29
Rot. Bonds4

About 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(1-phenylethylamino)pyrimidin-5-yl]methanone

8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(1-phenylethylamino)pyrimidin-5-yl]methanone (PubChem CID 170310115) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(1-phenylethylamino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(1-phenylethylamino)pyrimidin-5-yl]methanone
PubChem CID170310115
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(1-phenylethylamino)pyrimidin-5-yl]methanone
SMILESCC(Nc1ncc(C(=O)N2CCC3(CCOCC3)C2)cn1)c1ccccc1
InChIInChI=1S/C21H26N4O2/c1-16(17-5-3-2-4-6-17)24-20-22-13-18(14-23-20)19(26)25-10-7-21(15-25)8-11-27-12-9-21/h2-6,13-14,16H,7-12,15H2,1H3,(H,22,23,24)
InChIKeyPDOGQZXJERFQPF-UHFFFAOYSA-N
XLogP3.29
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(1-phenylethylamino)pyrimidin-5-yl]methanone?
The IUPAC name of 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(1-phenylethylamino)pyrimidin-5-yl]methanone (CID 170310115) is 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(1-phenylethylamino)pyrimidin-5-yl]methanone.
What is the SMILES notation for 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(1-phenylethylamino)pyrimidin-5-yl]methanone?
The canonical SMILES for 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(1-phenylethylamino)pyrimidin-5-yl]methanone is CC(Nc1ncc(C(=O)N2CCC3(CCOCC3)C2)cn1)c1ccccc1.
What is the InChIKey of 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(1-phenylethylamino)pyrimidin-5-yl]methanone?
The InChIKey is PDOGQZXJERFQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-16(17-5-3-2-4-6-17)24-20-22-13-18(14-23-20)19(26)25-10-7-21(15-25)8-11-27-12-9-21/h2-6,13-14,16H,7-12,15H2,1H3,(H,22,23,24).
What are the key properties of 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(1-phenylethylamino)pyrimidin-5-yl]methanone?
8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(1-phenylethylamino)pyrimidin-5-yl]methanone has a molecular weight of 366.47 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(1-phenylethylamino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 170310115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).