8-[[4-(dimethylamino)phenyl]methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine

C21H29N5O — CID 131657932

IUPAC8-[[4-(dimethylamino)phenyl]methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
SMILESCN(C)c1ccc(CN2CCC3(CC2)CC(Nc2ncccn2)CO3)cc1
InChIInChI=1S/C21H29N5O/c1-25(2)19-6-4-17(5-7-19)15-26-12-8-21(9-13-26)14-18(16-27-21)24-20-22-10-3-11-23-20/h3-7,10-11,18H,8-9,12-16H2,1-2H3,(H,22,23,24)
InChIKeyRMHOOIAYIIWCRS-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.78
Rot. Bonds5

About 8-[[4-(dimethylamino)phenyl]methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine

8-[[4-(dimethylamino)phenyl]methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine (PubChem CID 131657932) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 8-[[4-(dimethylamino)phenyl]methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine.

Molecular Properties

Compound Name8-[[4-(dimethylamino)phenyl]methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
PubChem CID131657932
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name8-[[4-(dimethylamino)phenyl]methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
SMILESCN(C)c1ccc(CN2CCC3(CC2)CC(Nc2ncccn2)CO3)cc1
InChIInChI=1S/C21H29N5O/c1-25(2)19-6-4-17(5-7-19)15-26-12-8-21(9-13-26)14-18(16-27-21)24-20-22-10-3-11-23-20/h3-7,10-11,18H,8-9,12-16H2,1-2H3,(H,22,23,24)
InChIKeyRMHOOIAYIIWCRS-UHFFFAOYSA-N
XLogP2.78
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(dimethylamino)phenyl]methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine?
The IUPAC name of 8-[[4-(dimethylamino)phenyl]methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine (CID 131657932) is 8-[[4-(dimethylamino)phenyl]methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine.
What is the SMILES notation for 8-[[4-(dimethylamino)phenyl]methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine?
The canonical SMILES for 8-[[4-(dimethylamino)phenyl]methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine is CN(C)c1ccc(CN2CCC3(CC2)CC(Nc2ncccn2)CO3)cc1.
What is the InChIKey of 8-[[4-(dimethylamino)phenyl]methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine?
The InChIKey is RMHOOIAYIIWCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-25(2)19-6-4-17(5-7-19)15-26-12-8-21(9-13-26)14-18(16-27-21)24-20-22-10-3-11-23-20/h3-7,10-11,18H,8-9,12-16H2,1-2H3,(H,22,23,24).
What are the key properties of 8-[[4-(dimethylamino)phenyl]methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine?
8-[[4-(dimethylamino)phenyl]methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine has a molecular weight of 367.50 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(dimethylamino)phenyl]methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine is sourced from PubChem (CID 131657932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).