4-[2-(4-chlorophenyl)ethyl]-2-[(1S)-1-phenylethyl]imino-1,3-dihydro-1,3,5-triazine-4,6-diamine

C19H23ClN6 — CID 150301660

IUPAC4-[2-(4-chlorophenyl)ethyl]-2-[(1S)-1-phenylethyl]imino-1,3-dihydro-1,3,5-triazine-4,6-diamine
SMILESC[C@H](/N=C1\NC(N)=NC(N)(CCc2ccc(Cl)cc2)N1)c1ccccc1
InChIInChI=1S/C19H23ClN6/c1-13(15-5-3-2-4-6-15)23-18-24-17(21)25-19(22,26-18)12-11-14-7-9-16(20)10-8-14/h2-10,13H,11-12,22H2,1H3,(H4,21,23,24,25,26)/t13-,19?/m0/s1
InChIKeyGJSUXYNNRQHYCN-YTJLLHSVSA-N
MW370.89 g/mol
LogP2.51
Rot. Bonds5

About 4-[2-(4-chlorophenyl)ethyl]-2-[(1S)-1-phenylethyl]imino-1,3-dihydro-1,3,5-triazine-4,6-diamine

4-[2-(4-chlorophenyl)ethyl]-2-[(1S)-1-phenylethyl]imino-1,3-dihydro-1,3,5-triazine-4,6-diamine (PubChem CID 150301660) has the molecular formula C19H23ClN6 and a molecular weight of 370.89 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)ethyl]-2-[(1S)-1-phenylethyl]imino-1,3-dihydro-1,3,5-triazine-4,6-diamine.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)ethyl]-2-[(1S)-1-phenylethyl]imino-1,3-dihydro-1,3,5-triazine-4,6-diamine
PubChem CID150301660
Molecular FormulaC19H23ClN6
Molecular Weight370.89 g/mol
Exact Mass370.17
IUPAC Name4-[2-(4-chlorophenyl)ethyl]-2-[(1S)-1-phenylethyl]imino-1,3-dihydro-1,3,5-triazine-4,6-diamine
SMILESC[C@H](/N=C1\NC(N)=NC(N)(CCc2ccc(Cl)cc2)N1)c1ccccc1
InChIInChI=1S/C19H23ClN6/c1-13(15-5-3-2-4-6-15)23-18-24-17(21)25-19(22,26-18)12-11-14-7-9-16(20)10-8-14/h2-10,13H,11-12,22H2,1H3,(H4,21,23,24,25,26)/t13-,19?/m0/s1
InChIKeyGJSUXYNNRQHYCN-YTJLLHSVSA-N
XLogP2.51
TPSA100.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.89
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)ethyl]-2-[(1S)-1-phenylethyl]imino-1,3-dihydro-1,3,5-triazine-4,6-diamine?
The IUPAC name of 4-[2-(4-chlorophenyl)ethyl]-2-[(1S)-1-phenylethyl]imino-1,3-dihydro-1,3,5-triazine-4,6-diamine (CID 150301660) is 4-[2-(4-chlorophenyl)ethyl]-2-[(1S)-1-phenylethyl]imino-1,3-dihydro-1,3,5-triazine-4,6-diamine.
What is the SMILES notation for 4-[2-(4-chlorophenyl)ethyl]-2-[(1S)-1-phenylethyl]imino-1,3-dihydro-1,3,5-triazine-4,6-diamine?
The canonical SMILES for 4-[2-(4-chlorophenyl)ethyl]-2-[(1S)-1-phenylethyl]imino-1,3-dihydro-1,3,5-triazine-4,6-diamine is C[C@H](/N=C1\NC(N)=NC(N)(CCc2ccc(Cl)cc2)N1)c1ccccc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)ethyl]-2-[(1S)-1-phenylethyl]imino-1,3-dihydro-1,3,5-triazine-4,6-diamine?
The InChIKey is GJSUXYNNRQHYCN-YTJLLHSVSA-N. The full InChI is InChI=1S/C19H23ClN6/c1-13(15-5-3-2-4-6-15)23-18-24-17(21)25-19(22,26-18)12-11-14-7-9-16(20)10-8-14/h2-10,13H,11-12,22H2,1H3,(H4,21,23,24,25,26)/t13-,19?/m0/s1.
What are the key properties of 4-[2-(4-chlorophenyl)ethyl]-2-[(1S)-1-phenylethyl]imino-1,3-dihydro-1,3,5-triazine-4,6-diamine?
4-[2-(4-chlorophenyl)ethyl]-2-[(1S)-1-phenylethyl]imino-1,3-dihydro-1,3,5-triazine-4,6-diamine has a molecular weight of 370.89 g/mol, XLogP of 2.51, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)ethyl]-2-[(1S)-1-phenylethyl]imino-1,3-dihydro-1,3,5-triazine-4,6-diamine is sourced from PubChem (CID 150301660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).