2-(4-chloro-1,3,5-triazin-2-yl)-3,4-dimethoxy-5-(morpholin-4-ylmethoxy)aniline

C16H20ClN5O4 — CID 91208795

IUPAC2-(4-chloro-1,3,5-triazin-2-yl)-3,4-dimethoxy-5-(morpholin-4-ylmethoxy)aniline
SMILESCOc1c(OCN2CCOCC2)cc(N)c(-c2ncnc(Cl)n2)c1OC
InChIInChI=1S/C16H20ClN5O4/c1-23-13-11(26-9-22-3-5-25-6-4-22)7-10(18)12(14(13)24-2)15-19-8-20-16(17)21-15/h7-8H,3-6,9,18H2,1-2H3
InChIKeyTWISJFMOXXXNHP-UHFFFAOYSA-N
MW381.82 g/mol
LogP1.46
Rot. Bonds6

About 2-(4-chloro-1,3,5-triazin-2-yl)-3,4-dimethoxy-5-(morpholin-4-ylmethoxy)aniline

2-(4-chloro-1,3,5-triazin-2-yl)-3,4-dimethoxy-5-(morpholin-4-ylmethoxy)aniline (PubChem CID 91208795) has the molecular formula C16H20ClN5O4 and a molecular weight of 381.82 g/mol. Its IUPAC name is 2-(4-chloro-1,3,5-triazin-2-yl)-3,4-dimethoxy-5-(morpholin-4-ylmethoxy)aniline.

Molecular Properties

Compound Name2-(4-chloro-1,3,5-triazin-2-yl)-3,4-dimethoxy-5-(morpholin-4-ylmethoxy)aniline
PubChem CID91208795
Molecular FormulaC16H20ClN5O4
Molecular Weight381.82 g/mol
Exact Mass381.12
IUPAC Name2-(4-chloro-1,3,5-triazin-2-yl)-3,4-dimethoxy-5-(morpholin-4-ylmethoxy)aniline
SMILESCOc1c(OCN2CCOCC2)cc(N)c(-c2ncnc(Cl)n2)c1OC
InChIInChI=1S/C16H20ClN5O4/c1-23-13-11(26-9-22-3-5-25-6-4-22)7-10(18)12(14(13)24-2)15-19-8-20-16(17)21-15/h7-8H,3-6,9,18H2,1-2H3
InChIKeyTWISJFMOXXXNHP-UHFFFAOYSA-N
XLogP1.46
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,3,5-triazin-2-yl)-3,4-dimethoxy-5-(morpholin-4-ylmethoxy)aniline?
The IUPAC name of 2-(4-chloro-1,3,5-triazin-2-yl)-3,4-dimethoxy-5-(morpholin-4-ylmethoxy)aniline (CID 91208795) is 2-(4-chloro-1,3,5-triazin-2-yl)-3,4-dimethoxy-5-(morpholin-4-ylmethoxy)aniline.
What is the SMILES notation for 2-(4-chloro-1,3,5-triazin-2-yl)-3,4-dimethoxy-5-(morpholin-4-ylmethoxy)aniline?
The canonical SMILES for 2-(4-chloro-1,3,5-triazin-2-yl)-3,4-dimethoxy-5-(morpholin-4-ylmethoxy)aniline is COc1c(OCN2CCOCC2)cc(N)c(-c2ncnc(Cl)n2)c1OC.
What is the InChIKey of 2-(4-chloro-1,3,5-triazin-2-yl)-3,4-dimethoxy-5-(morpholin-4-ylmethoxy)aniline?
The InChIKey is TWISJFMOXXXNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O4/c1-23-13-11(26-9-22-3-5-25-6-4-22)7-10(18)12(14(13)24-2)15-19-8-20-16(17)21-15/h7-8H,3-6,9,18H2,1-2H3.
What are the key properties of 2-(4-chloro-1,3,5-triazin-2-yl)-3,4-dimethoxy-5-(morpholin-4-ylmethoxy)aniline?
2-(4-chloro-1,3,5-triazin-2-yl)-3,4-dimethoxy-5-(morpholin-4-ylmethoxy)aniline has a molecular weight of 381.82 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,3,5-triazin-2-yl)-3,4-dimethoxy-5-(morpholin-4-ylmethoxy)aniline is sourced from PubChem (CID 91208795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).