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

C16H22ClN6O+ — CID 5073635

IUPAC2-N-benzyl-6-chloro-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine
SMILESClc1nc(NCC[NH+]2CCOCC2)nc(NCc2ccccc2)n1
InChIInChI=1S/C16H21ClN6O/c17-14-20-15(18-6-7-23-8-10-24-11-9-23)22-16(21-14)19-12-13-4-2-1-3-5-13/h1-5H,6-12H2,(H2,18,19,20,21,22)/p+1
InChIKeyALLNCBRRCOFRHF-UHFFFAOYSA-O
MW349.85 g/mol
LogP0.46
Rot. Bonds7

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

2-N-benzyl-6-chloro-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 5073635) has the molecular formula C16H22ClN6O+ and a molecular weight of 349.85 g/mol. Its IUPAC name is 2-N-benzyl-6-chloro-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-benzyl-6-chloro-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine
PubChem CID5073635
Molecular FormulaC16H22ClN6O+
Molecular Weight349.85 g/mol
Exact Mass349.15
IUPAC Name2-N-benzyl-6-chloro-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine
SMILESClc1nc(NCC[NH+]2CCOCC2)nc(NCc2ccccc2)n1
InChIInChI=1S/C16H21ClN6O/c17-14-20-15(18-6-7-23-8-10-24-11-9-23)22-16(21-14)19-12-13-4-2-1-3-5-13/h1-5H,6-12H2,(H2,18,19,20,21,22)/p+1
InChIKeyALLNCBRRCOFRHF-UHFFFAOYSA-O
XLogP0.46
TPSA76.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.85
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-6-chloro-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-benzyl-6-chloro-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine (CID 5073635) is 2-N-benzyl-6-chloro-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-benzyl-6-chloro-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-benzyl-6-chloro-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine is Clc1nc(NCC[NH+]2CCOCC2)nc(NCc2ccccc2)n1.
What is the InChIKey of 2-N-benzyl-6-chloro-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is ALLNCBRRCOFRHF-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21ClN6O/c17-14-20-15(18-6-7-23-8-10-24-11-9-23)22-16(21-14)19-12-13-4-2-1-3-5-13/h1-5H,6-12H2,(H2,18,19,20,21,22)/p+1.
What are the key properties of 2-N-benzyl-6-chloro-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine?
2-N-benzyl-6-chloro-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 349.85 g/mol, XLogP of 0.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-6-chloro-4-N-(2-morpholin-4-ium-4-ylethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 5073635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).