4-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane

C18H25N5O2 — CID 118743440

IUPAC4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
SMILESCC1=C(C(=NO1)C)CN2CCOC3(C2)CCCN(C3)C4=NC=CC=N4
InChIInChI=1S/C18H25N5O2/c1-14-16(15(2)25-21-14)11-22-9-10-24-18(12-22)5-3-8-23(13-18)17-19-6-4-7-20-17/h4,6-7H,3,5,8-13H2,1-2H3
InChIKeyWMBSYCZEXYYKRX-UHFFFAOYSA-N
MW343.40 g/mol
LogP1.40
Rot. Bonds3

About 4-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane

4-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane (PubChem CID 118743440) has the molecular formula C18H25N5O2 and a molecular weight of 343.40 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name4-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
PubChem CID118743440
Molecular FormulaC18H25N5O2
Molecular Weight343.40 g/mol
Exact Mass343.20
IUPAC Name4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
SMILESCC1=C(C(=NO1)C)CN2CCOC3(C2)CCCN(C3)C4=NC=CC=N4
InChIInChI=1S/C18H25N5O2/c1-14-16(15(2)25-21-14)11-22-9-10-24-18(12-22)5-3-8-23(13-18)17-19-6-4-7-20-17/h4,6-7H,3,5,8-13H2,1-2H3
InChIKeyWMBSYCZEXYYKRX-UHFFFAOYSA-N
XLogP1.40
TPSA67.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity447

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane?
The IUPAC name of 4-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane (CID 118743440) is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane.
What is the SMILES notation for 4-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane?
The canonical SMILES for 4-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane is CC1=C(C(=NO1)C)CN2CCOC3(C2)CCCN(C3)C4=NC=CC=N4.
What is the InChIKey of 4-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane?
The InChIKey is WMBSYCZEXYYKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-14-16(15(2)25-21-14)11-22-9-10-24-18(12-22)5-3-8-23(13-18)17-19-6-4-7-20-17/h4,6-7H,3,5,8-13H2,1-2H3.
What are the key properties of 4-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane?
4-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane has a molecular weight of 343.40 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 118743440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).