4-(2,2-dimethylchromen-6-yl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine

C21H24Cl3N5O — CID 121312201

IUPAC4-(2,2-dimethylchromen-6-yl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCC1(C)C=Cc2cc(-c3nc(NCCN4CCCC4)nc(C(Cl)(Cl)Cl)n3)ccc2O1
InChIInChI=1S/C21H24Cl3N5O/c1-20(2)8-7-14-13-15(5-6-16(14)30-20)17-26-18(21(22,23)24)28-19(27-17)25-9-12-29-10-3-4-11-29/h5-8,13H,3-4,9-12H2,1-2H3,(H,25,26,27,28)
InChIKeyKDDAAIPFHSERAK-UHFFFAOYSA-N
MW468.82 g/mol
LogP5.06
Rot. Bonds5

About 4-(2,2-dimethylchromen-6-yl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine

4-(2,2-dimethylchromen-6-yl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine (PubChem CID 121312201) has the molecular formula C21H24Cl3N5O and a molecular weight of 468.82 g/mol. Its IUPAC name is 4-(2,2-dimethylchromen-6-yl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(2,2-dimethylchromen-6-yl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
PubChem CID121312201
Molecular FormulaC21H24Cl3N5O
Molecular Weight468.82 g/mol
Exact Mass467.10
IUPAC Name4-(2,2-dimethylchromen-6-yl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCC1(C)C=Cc2cc(-c3nc(NCCN4CCCC4)nc(C(Cl)(Cl)Cl)n3)ccc2O1
InChIInChI=1S/C21H24Cl3N5O/c1-20(2)8-7-14-13-15(5-6-16(14)30-20)17-26-18(21(22,23)24)28-19(27-17)25-9-12-29-10-3-4-11-29/h5-8,13H,3-4,9-12H2,1-2H3,(H,25,26,27,28)
InChIKeyKDDAAIPFHSERAK-UHFFFAOYSA-N
XLogP5.06
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.82
LogP ≤ 55.06
H-Bond Donors ≤ 51
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-(2,2-dimethylchromen-6-yl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-(2,2-dimethylchromen-6-yl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine (CID 121312201) is 4-(2,2-dimethylchromen-6-yl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(2,2-dimethylchromen-6-yl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(2,2-dimethylchromen-6-yl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine is CC1(C)C=Cc2cc(-c3nc(NCCN4CCCC4)nc(C(Cl)(Cl)Cl)n3)ccc2O1.
What is the InChIKey of 4-(2,2-dimethylchromen-6-yl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The InChIKey is KDDAAIPFHSERAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl3N5O/c1-20(2)8-7-14-13-15(5-6-16(14)30-20)17-26-18(21(22,23)24)28-19(27-17)25-9-12-29-10-3-4-11-29/h5-8,13H,3-4,9-12H2,1-2H3,(H,25,26,27,28).
What are the key properties of 4-(2,2-dimethylchromen-6-yl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
4-(2,2-dimethylchromen-6-yl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine has a molecular weight of 468.82 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylchromen-6-yl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 121312201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).