8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine

C21H28N4O — CID 118743774

IUPAC8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
SMILESCc1cc(C)cc(CN2CCC3(CC2)CC(Nc2ncccn2)CO3)c1
InChIInChI=1S/C21H28N4O/c1-16-10-17(2)12-18(11-16)14-25-8-4-21(5-9-25)13-19(15-26-21)24-20-22-6-3-7-23-20/h3,6-7,10-12,19H,4-5,8-9,13-15H2,1-2H3,(H,22,23,24)
InChIKeyPQGKYZCFMLWUOH-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.33
Rot. Bonds4

About 8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine

8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine (PubChem CID 118743774) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine.

Molecular Properties

Compound Name8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
PubChem CID118743774
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
SMILESCc1cc(C)cc(CN2CCC3(CC2)CC(Nc2ncccn2)CO3)c1
InChIInChI=1S/C21H28N4O/c1-16-10-17(2)12-18(11-16)14-25-8-4-21(5-9-25)13-19(15-26-21)24-20-22-6-3-7-23-20/h3,6-7,10-12,19H,4-5,8-9,13-15H2,1-2H3,(H,22,23,24)
InChIKeyPQGKYZCFMLWUOH-UHFFFAOYSA-N
XLogP3.33
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine?
The IUPAC name of 8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine (CID 118743774) is 8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine.
What is the SMILES notation for 8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine?
The canonical SMILES for 8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine is Cc1cc(C)cc(CN2CCC3(CC2)CC(Nc2ncccn2)CO3)c1.
What is the InChIKey of 8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine?
The InChIKey is PQGKYZCFMLWUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-16-10-17(2)12-18(11-16)14-25-8-4-21(5-9-25)13-19(15-26-21)24-20-22-6-3-7-23-20/h3,6-7,10-12,19H,4-5,8-9,13-15H2,1-2H3,(H,22,23,24).
What are the key properties of 8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine?
8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine has a molecular weight of 352.48 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine is sourced from PubChem (CID 118743774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).