2-chloro-4-pent-4-enoxy-6-pyrrolidin-1-yl-1,3,5-triazine

C12H17ClN4O — CID 79113919

IUPAC2-chloro-4-pent-4-enoxy-6-pyrrolidin-1-yl-1,3,5-triazine
SMILESC=CCCCOc1nc(Cl)nc(N2CCCC2)n1
InChIInChI=1S/C12H17ClN4O/c1-2-3-6-9-18-12-15-10(13)14-11(16-12)17-7-4-5-8-17/h2H,1,3-9H2
InChIKeyXAXYDRXJJPUGQH-UHFFFAOYSA-N
MW268.75 g/mol
LogP2.47
Rot. Bonds6

About 2-chloro-4-pent-4-enoxy-6-pyrrolidin-1-yl-1,3,5-triazine

2-chloro-4-pent-4-enoxy-6-pyrrolidin-1-yl-1,3,5-triazine (PubChem CID 79113919) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is 2-chloro-4-pent-4-enoxy-6-pyrrolidin-1-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-pent-4-enoxy-6-pyrrolidin-1-yl-1,3,5-triazine
PubChem CID79113919
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC Name2-chloro-4-pent-4-enoxy-6-pyrrolidin-1-yl-1,3,5-triazine
SMILESC=CCCCOc1nc(Cl)nc(N2CCCC2)n1
InChIInChI=1S/C12H17ClN4O/c1-2-3-6-9-18-12-15-10(13)14-11(16-12)17-7-4-5-8-17/h2H,1,3-9H2
InChIKeyXAXYDRXJJPUGQH-UHFFFAOYSA-N
XLogP2.47
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-pent-4-enoxy-6-pyrrolidin-1-yl-1,3,5-triazine?
The IUPAC name of 2-chloro-4-pent-4-enoxy-6-pyrrolidin-1-yl-1,3,5-triazine (CID 79113919) is 2-chloro-4-pent-4-enoxy-6-pyrrolidin-1-yl-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-pent-4-enoxy-6-pyrrolidin-1-yl-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-pent-4-enoxy-6-pyrrolidin-1-yl-1,3,5-triazine is C=CCCCOc1nc(Cl)nc(N2CCCC2)n1.
What is the InChIKey of 2-chloro-4-pent-4-enoxy-6-pyrrolidin-1-yl-1,3,5-triazine?
The InChIKey is XAXYDRXJJPUGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O/c1-2-3-6-9-18-12-15-10(13)14-11(16-12)17-7-4-5-8-17/h2H,1,3-9H2.
What are the key properties of 2-chloro-4-pent-4-enoxy-6-pyrrolidin-1-yl-1,3,5-triazine?
2-chloro-4-pent-4-enoxy-6-pyrrolidin-1-yl-1,3,5-triazine has a molecular weight of 268.75 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-pent-4-enoxy-6-pyrrolidin-1-yl-1,3,5-triazine is sourced from PubChem (CID 79113919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).