1-[3-[[4-methoxy-6-(1,3,5-trimethylpyrazol-4-yl)-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one

C17H25N7O2 — CID 117091913

IUPAC1-[3-[[4-methoxy-6-(1,3,5-trimethylpyrazol-4-yl)-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one
SMILESCOc1nc(NCCCN2CCCC2=O)nc(-c2c(C)nn(C)c2C)n1
InChIInChI=1S/C17H25N7O2/c1-11-14(12(2)23(3)22-11)15-19-16(21-17(20-15)26-4)18-8-6-10-24-9-5-7-13(24)25/h5-10H2,1-4H3,(H,18,19,20,21)
InChIKeyJXTVDOKSVHZAKM-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.32
Rot. Bonds7

About 1-[3-[[4-methoxy-6-(1,3,5-trimethylpyrazol-4-yl)-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[4-methoxy-6-(1,3,5-trimethylpyrazol-4-yl)-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 117091913) has the molecular formula C17H25N7O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-[3-[[4-methoxy-6-(1,3,5-trimethylpyrazol-4-yl)-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[4-methoxy-6-(1,3,5-trimethylpyrazol-4-yl)-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one
PubChem CID117091913
Molecular FormulaC17H25N7O2
Molecular Weight359.43 g/mol
Exact Mass359.21
IUPAC Name1-[3-[[4-methoxy-6-(1,3,5-trimethylpyrazol-4-yl)-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one
SMILESCOc1nc(NCCCN2CCCC2=O)nc(-c2c(C)nn(C)c2C)n1
InChIInChI=1S/C17H25N7O2/c1-11-14(12(2)23(3)22-11)15-19-16(21-17(20-15)26-4)18-8-6-10-24-9-5-7-13(24)25/h5-10H2,1-4H3,(H,18,19,20,21)
InChIKeyJXTVDOKSVHZAKM-UHFFFAOYSA-N
XLogP1.32
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1-[3-[[4-methoxy-6-(1,3,5-trimethylpyrazol-4-yl)-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[4-methoxy-6-(1,3,5-trimethylpyrazol-4-yl)-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one (CID 117091913) is 1-[3-[[4-methoxy-6-(1,3,5-trimethylpyrazol-4-yl)-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[4-methoxy-6-(1,3,5-trimethylpyrazol-4-yl)-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[4-methoxy-6-(1,3,5-trimethylpyrazol-4-yl)-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one is COc1nc(NCCCN2CCCC2=O)nc(-c2c(C)nn(C)c2C)n1.
What is the InChIKey of 1-[3-[[4-methoxy-6-(1,3,5-trimethylpyrazol-4-yl)-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is JXTVDOKSVHZAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O2/c1-11-14(12(2)23(3)22-11)15-19-16(21-17(20-15)26-4)18-8-6-10-24-9-5-7-13(24)25/h5-10H2,1-4H3,(H,18,19,20,21).
What are the key properties of 1-[3-[[4-methoxy-6-(1,3,5-trimethylpyrazol-4-yl)-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[4-methoxy-6-(1,3,5-trimethylpyrazol-4-yl)-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 359.43 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-methoxy-6-(1,3,5-trimethylpyrazol-4-yl)-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 117091913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).