4-N-(2-aminoethyl)-6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine

C19H19ClFN7 — CID 58065277

IUPAC4-N-(2-aminoethyl)-6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(/C=N/Nc2nc(NCCN)nc(-c3c(F)cccc3Cl)n2)cc1
InChIInChI=1S/C19H19ClFN7/c1-12-5-7-13(8-6-12)11-24-28-19-26-17(25-18(27-19)23-10-9-22)16-14(20)3-2-4-15(16)21/h2-8,11H,9-10,22H2,1H3,(H2,23,25,26,27,28)/b24-11+
InChIKeyALJKOAWPQCVNQN-BHGWPJFGSA-N
MW399.86 g/mol
LogP3.46
Rot. Bonds7

About 4-N-(2-aminoethyl)-6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine

4-N-(2-aminoethyl)-6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine (PubChem CID 58065277) has the molecular formula C19H19ClFN7 and a molecular weight of 399.86 g/mol. Its IUPAC name is 4-N-(2-aminoethyl)-6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-aminoethyl)-6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
PubChem CID58065277
Molecular FormulaC19H19ClFN7
Molecular Weight399.86 g/mol
Exact Mass399.14
IUPAC Name4-N-(2-aminoethyl)-6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(/C=N/Nc2nc(NCCN)nc(-c3c(F)cccc3Cl)n2)cc1
InChIInChI=1S/C19H19ClFN7/c1-12-5-7-13(8-6-12)11-24-28-19-26-17(25-18(27-19)23-10-9-22)16-14(20)3-2-4-15(16)21/h2-8,11H,9-10,22H2,1H3,(H2,23,25,26,27,28)/b24-11+
InChIKeyALJKOAWPQCVNQN-BHGWPJFGSA-N
XLogP3.46
TPSA101.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-aminoethyl)-6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-(2-aminoethyl)-6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine (CID 58065277) is 4-N-(2-aminoethyl)-6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-(2-aminoethyl)-6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-(2-aminoethyl)-6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine is Cc1ccc(/C=N/Nc2nc(NCCN)nc(-c3c(F)cccc3Cl)n2)cc1.
What is the InChIKey of 4-N-(2-aminoethyl)-6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?
The InChIKey is ALJKOAWPQCVNQN-BHGWPJFGSA-N. The full InChI is InChI=1S/C19H19ClFN7/c1-12-5-7-13(8-6-12)11-24-28-19-26-17(25-18(27-19)23-10-9-22)16-14(20)3-2-4-15(16)21/h2-8,11H,9-10,22H2,1H3,(H2,23,25,26,27,28)/b24-11+.
What are the key properties of 4-N-(2-aminoethyl)-6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?
4-N-(2-aminoethyl)-6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine has a molecular weight of 399.86 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-aminoethyl)-6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58065277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).