2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine

C12H15N5O3 — CID 2730220

IUPAC2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1cc(Nc2ncnc(N)n2)cc(OC)c1OC
InChIInChI=1S/C12H15N5O3/c1-18-8-4-7(5-9(19-2)10(8)20-3)16-12-15-6-14-11(13)17-12/h4-6H,1-3H3,(H3,13,14,15,16,17)
InChIKeyXUXJDRHHZUDWRS-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.22
Rot. Bonds5

About 2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine

2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 2730220) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID2730220
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1cc(Nc2ncnc(N)n2)cc(OC)c1OC
InChIInChI=1S/C12H15N5O3/c1-18-8-4-7(5-9(19-2)10(8)20-3)16-12-15-6-14-11(13)17-12/h4-6H,1-3H3,(H3,13,14,15,16,17)
InChIKeyXUXJDRHHZUDWRS-UHFFFAOYSA-N
XLogP1.22
TPSA104.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine (CID 2730220) is 2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine is COc1cc(Nc2ncnc(N)n2)cc(OC)c1OC.
What is the InChIKey of 2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is XUXJDRHHZUDWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-18-8-4-7(5-9(19-2)10(8)20-3)16-12-15-6-14-11(13)17-12/h4-6H,1-3H3,(H3,13,14,15,16,17).
What are the key properties of 2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine?
2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 277.28 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 2730220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).