3-[[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]methyl]-6-(dimethylamino)-2-fluorobenzonitrile

C24H29FN6O4 — CID 3857271

IUPAC3-[[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]methyl]-6-(dimethylamino)-2-fluorobenzonitrile
SMILESC=CCOc1nc(OCC=C)nc(OCC2CN(Cc3ccc(N(C)C)c(C#N)c3F)CCO2)n1
InChIInChI=1S/C24H29FN6O4/c1-5-10-33-22-27-23(34-11-6-2)29-24(28-22)35-16-18-15-31(9-12-32-18)14-17-7-8-20(30(3)4)19(13-26)21(17)25/h5-8,18H,1-2,9-12,14-16H2,3-4H3
InChIKeyDTSAHQNDRMUNFK-UHFFFAOYSA-N
MW484.53 g/mol
LogP2.36
Rot. Bonds12

About 3-[[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]methyl]-6-(dimethylamino)-2-fluorobenzonitrile

3-[[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]methyl]-6-(dimethylamino)-2-fluorobenzonitrile (PubChem CID 3857271) has the molecular formula C24H29FN6O4 and a molecular weight of 484.53 g/mol. Its IUPAC name is 3-[[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]methyl]-6-(dimethylamino)-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]methyl]-6-(dimethylamino)-2-fluorobenzonitrile
PubChem CID3857271
Molecular FormulaC24H29FN6O4
Molecular Weight484.53 g/mol
Exact Mass484.22
IUPAC Name3-[[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]methyl]-6-(dimethylamino)-2-fluorobenzonitrile
SMILESC=CCOc1nc(OCC=C)nc(OCC2CN(Cc3ccc(N(C)C)c(C#N)c3F)CCO2)n1
InChIInChI=1S/C24H29FN6O4/c1-5-10-33-22-27-23(34-11-6-2)29-24(28-22)35-16-18-15-31(9-12-32-18)14-17-7-8-20(30(3)4)19(13-26)21(17)25/h5-8,18H,1-2,9-12,14-16H2,3-4H3
InChIKeyDTSAHQNDRMUNFK-UHFFFAOYSA-N
XLogP2.36
TPSA105.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]methyl]-6-(dimethylamino)-2-fluorobenzonitrile?
The IUPAC name of 3-[[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]methyl]-6-(dimethylamino)-2-fluorobenzonitrile (CID 3857271) is 3-[[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]methyl]-6-(dimethylamino)-2-fluorobenzonitrile.
What is the SMILES notation for 3-[[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]methyl]-6-(dimethylamino)-2-fluorobenzonitrile?
The canonical SMILES for 3-[[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]methyl]-6-(dimethylamino)-2-fluorobenzonitrile is C=CCOc1nc(OCC=C)nc(OCC2CN(Cc3ccc(N(C)C)c(C#N)c3F)CCO2)n1.
What is the InChIKey of 3-[[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]methyl]-6-(dimethylamino)-2-fluorobenzonitrile?
The InChIKey is DTSAHQNDRMUNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O4/c1-5-10-33-22-27-23(34-11-6-2)29-24(28-22)35-16-18-15-31(9-12-32-18)14-17-7-8-20(30(3)4)19(13-26)21(17)25/h5-8,18H,1-2,9-12,14-16H2,3-4H3.
What are the key properties of 3-[[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]methyl]-6-(dimethylamino)-2-fluorobenzonitrile?
3-[[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]methyl]-6-(dimethylamino)-2-fluorobenzonitrile has a molecular weight of 484.53 g/mol, XLogP of 2.36, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]methyl]-6-(dimethylamino)-2-fluorobenzonitrile is sourced from PubChem (CID 3857271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).