4-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1H-1,3,5-triazine-2,4-diamine

C11H19Cl3N6 — CID 154391237

IUPAC4-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1H-1,3,5-triazine-2,4-diamine
SMILESNC1=NC(N)(CCCN2CCCC2)N=C(C(Cl)(Cl)Cl)N1
InChIInChI=1S/C11H19Cl3N6/c12-11(13,14)8-17-9(15)19-10(16,18-8)4-3-7-20-5-1-2-6-20/h1-7,16H2,(H3,15,17,18,19)
InChIKeyYURHNHKKVZGAEO-UHFFFAOYSA-N
MW341.67 g/mol
LogP1.16
Rot. Bonds4

About 4-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1H-1,3,5-triazine-2,4-diamine

4-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1H-1,3,5-triazine-2,4-diamine (PubChem CID 154391237) has the molecular formula C11H19Cl3N6 and a molecular weight of 341.67 g/mol. Its IUPAC name is 4-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1H-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1H-1,3,5-triazine-2,4-diamine
PubChem CID154391237
Molecular FormulaC11H19Cl3N6
Molecular Weight341.67 g/mol
Exact Mass340.07
IUPAC Name4-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1H-1,3,5-triazine-2,4-diamine
SMILESNC1=NC(N)(CCCN2CCCC2)N=C(C(Cl)(Cl)Cl)N1
InChIInChI=1S/C11H19Cl3N6/c12-11(13,14)8-17-9(15)19-10(16,18-8)4-3-7-20-5-1-2-6-20/h1-7,16H2,(H3,15,17,18,19)
InChIKeyYURHNHKKVZGAEO-UHFFFAOYSA-N
XLogP1.16
TPSA92.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.67
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1H-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1H-1,3,5-triazine-2,4-diamine (CID 154391237) is 4-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1H-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1H-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1H-1,3,5-triazine-2,4-diamine is NC1=NC(N)(CCCN2CCCC2)N=C(C(Cl)(Cl)Cl)N1.
What is the InChIKey of 4-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1H-1,3,5-triazine-2,4-diamine?
The InChIKey is YURHNHKKVZGAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19Cl3N6/c12-11(13,14)8-17-9(15)19-10(16,18-8)4-3-7-20-5-1-2-6-20/h1-7,16H2,(H3,15,17,18,19).
What are the key properties of 4-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1H-1,3,5-triazine-2,4-diamine?
4-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1H-1,3,5-triazine-2,4-diamine has a molecular weight of 341.67 g/mol, XLogP of 1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1H-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 154391237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).