2-N-(4-chlorophenyl)-6-methoxy-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine

C16H22ClN6O2+ — CID 4218136

IUPAC2-N-(4-chlorophenyl)-6-methoxy-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1nc(NCC[NH+]2CCOCC2)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H21ClN6O2/c1-24-16-21-14(18-6-7-23-8-10-25-11-9-23)20-15(22-16)19-13-4-2-12(17)3-5-13/h2-5H,6-11H2,1H3,(H2,18,19,20,21,22)/p+1
InChIKeyYYRNXDSTFVGKPK-UHFFFAOYSA-O
MW365.85 g/mol
LogP0.60
Rot. Bonds7

About 2-N-(4-chlorophenyl)-6-methoxy-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine

2-N-(4-chlorophenyl)-6-methoxy-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 4218136) has the molecular formula C16H22ClN6O2+ and a molecular weight of 365.85 g/mol. Its IUPAC name is 2-N-(4-chlorophenyl)-6-methoxy-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-chlorophenyl)-6-methoxy-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine
PubChem CID4218136
Molecular FormulaC16H22ClN6O2+
Molecular Weight365.85 g/mol
Exact Mass365.15
IUPAC Name2-N-(4-chlorophenyl)-6-methoxy-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1nc(NCC[NH+]2CCOCC2)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H21ClN6O2/c1-24-16-21-14(18-6-7-23-8-10-25-11-9-23)20-15(22-16)19-13-4-2-12(17)3-5-13/h2-5H,6-11H2,1H3,(H2,18,19,20,21,22)/p+1
InChIKeyYYRNXDSTFVGKPK-UHFFFAOYSA-O
XLogP0.60
TPSA85.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.85
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chlorophenyl)-6-methoxy-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(4-chlorophenyl)-6-methoxy-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine (CID 4218136) is 2-N-(4-chlorophenyl)-6-methoxy-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(4-chlorophenyl)-6-methoxy-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(4-chlorophenyl)-6-methoxy-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine is COc1nc(NCC[NH+]2CCOCC2)nc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-N-(4-chlorophenyl)-6-methoxy-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is YYRNXDSTFVGKPK-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21ClN6O2/c1-24-16-21-14(18-6-7-23-8-10-25-11-9-23)20-15(22-16)19-13-4-2-12(17)3-5-13/h2-5H,6-11H2,1H3,(H2,18,19,20,21,22)/p+1.
What are the key properties of 2-N-(4-chlorophenyl)-6-methoxy-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine?
2-N-(4-chlorophenyl)-6-methoxy-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 365.85 g/mol, XLogP of 0.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chlorophenyl)-6-methoxy-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 4218136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).