3-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)oxy]-N,N-dimethylpropan-1-amine

C12H20ClN5O — CID 62870688

IUPAC3-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)oxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1nc(Cl)nc(N2CCCC2)n1
InChIInChI=1S/C12H20ClN5O/c1-17(2)6-5-9-19-12-15-10(13)14-11(16-12)18-7-3-4-8-18/h3-9H2,1-2H3
InChIKeyWJHLAYREJUXZDO-UHFFFAOYSA-N
MW285.78 g/mol
LogP1.46
Rot. Bonds6

About 3-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)oxy]-N,N-dimethylpropan-1-amine

3-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)oxy]-N,N-dimethylpropan-1-amine (PubChem CID 62870688) has the molecular formula C12H20ClN5O and a molecular weight of 285.78 g/mol. Its IUPAC name is 3-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)oxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)oxy]-N,N-dimethylpropan-1-amine
PubChem CID62870688
Molecular FormulaC12H20ClN5O
Molecular Weight285.78 g/mol
Exact Mass285.14
IUPAC Name3-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)oxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1nc(Cl)nc(N2CCCC2)n1
InChIInChI=1S/C12H20ClN5O/c1-17(2)6-5-9-19-12-15-10(13)14-11(16-12)18-7-3-4-8-18/h3-9H2,1-2H3
InChIKeyWJHLAYREJUXZDO-UHFFFAOYSA-N
XLogP1.46
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)oxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)oxy]-N,N-dimethylpropan-1-amine (CID 62870688) is 3-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)oxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)oxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)oxy]-N,N-dimethylpropan-1-amine is CN(C)CCCOc1nc(Cl)nc(N2CCCC2)n1.
What is the InChIKey of 3-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)oxy]-N,N-dimethylpropan-1-amine?
The InChIKey is WJHLAYREJUXZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN5O/c1-17(2)6-5-9-19-12-15-10(13)14-11(16-12)18-7-3-4-8-18/h3-9H2,1-2H3.
What are the key properties of 3-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)oxy]-N,N-dimethylpropan-1-amine?
3-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)oxy]-N,N-dimethylpropan-1-amine has a molecular weight of 285.78 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)oxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 62870688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).