6-N-[2-[ethyl-[(4-fluorophenyl)methyl]amino]ethyl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine

C20H28FN7 — CID 70479463

IUPAC6-N-[2-[ethyl-[(4-fluorophenyl)methyl]amino]ethyl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine
SMILESC=CCNc1nc(NCC=C)nc(NCCN(CC)Cc2ccc(F)cc2)n1
InChIInChI=1S/C20H28FN7/c1-4-11-22-18-25-19(23-12-5-2)27-20(26-18)24-13-14-28(6-3)15-16-7-9-17(21)10-8-16/h4-5,7-10H,1-2,6,11-15H2,3H3,(H3,22,23,24,25,26,27)
InChIKeyLPXSFBFISWSSOH-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.14
Rot. Bonds13

About 6-N-[2-[ethyl-[(4-fluorophenyl)methyl]amino]ethyl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine

6-N-[2-[ethyl-[(4-fluorophenyl)methyl]amino]ethyl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 70479463) has the molecular formula C20H28FN7 and a molecular weight of 385.49 g/mol. Its IUPAC name is 6-N-[2-[ethyl-[(4-fluorophenyl)methyl]amino]ethyl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-[2-[ethyl-[(4-fluorophenyl)methyl]amino]ethyl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID70479463
Molecular FormulaC20H28FN7
Molecular Weight385.49 g/mol
Exact Mass385.24
IUPAC Name6-N-[2-[ethyl-[(4-fluorophenyl)methyl]amino]ethyl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine
SMILESC=CCNc1nc(NCC=C)nc(NCCN(CC)Cc2ccc(F)cc2)n1
InChIInChI=1S/C20H28FN7/c1-4-11-22-18-25-19(23-12-5-2)27-20(26-18)24-13-14-28(6-3)15-16-7-9-17(21)10-8-16/h4-5,7-10H,1-2,6,11-15H2,3H3,(H3,22,23,24,25,26,27)
InChIKeyLPXSFBFISWSSOH-UHFFFAOYSA-N
XLogP3.14
TPSA78.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-N-[2-[ethyl-[(4-fluorophenyl)methyl]amino]ethyl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-[2-[ethyl-[(4-fluorophenyl)methyl]amino]ethyl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine (CID 70479463) is 6-N-[2-[ethyl-[(4-fluorophenyl)methyl]amino]ethyl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-[2-[ethyl-[(4-fluorophenyl)methyl]amino]ethyl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-[2-[ethyl-[(4-fluorophenyl)methyl]amino]ethyl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine is C=CCNc1nc(NCC=C)nc(NCCN(CC)Cc2ccc(F)cc2)n1.
What is the InChIKey of 6-N-[2-[ethyl-[(4-fluorophenyl)methyl]amino]ethyl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is LPXSFBFISWSSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN7/c1-4-11-22-18-25-19(23-12-5-2)27-20(26-18)24-13-14-28(6-3)15-16-7-9-17(21)10-8-16/h4-5,7-10H,1-2,6,11-15H2,3H3,(H3,22,23,24,25,26,27).
What are the key properties of 6-N-[2-[ethyl-[(4-fluorophenyl)methyl]amino]ethyl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine?
6-N-[2-[ethyl-[(4-fluorophenyl)methyl]amino]ethyl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 385.49 g/mol, XLogP of 3.14, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-[ethyl-[(4-fluorophenyl)methyl]amino]ethyl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 70479463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).