6-(2-fluoropropan-2-yl)-2-N-methyl-2-N-[2-(3-methylphenoxy)ethyl]-1,3,5-triazine-2,4-diamine

C16H22FN5O — CID 67804607

IUPAC6-(2-fluoropropan-2-yl)-2-N-methyl-2-N-[2-(3-methylphenoxy)ethyl]-1,3,5-triazine-2,4-diamine
SMILESCc1cccc(OCCN(C)c2nc(N)nc(C(C)(C)F)n2)c1
InChIInChI=1S/C16H22FN5O/c1-11-6-5-7-12(10-11)23-9-8-22(4)15-20-13(16(2,3)17)19-14(18)21-15/h5-7,10H,8-9H2,1-4H3,(H2,18,19,20,21)
InChIKeyJMEKXGAJTNQRES-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.48
Rot. Bonds6

About 6-(2-fluoropropan-2-yl)-2-N-methyl-2-N-[2-(3-methylphenoxy)ethyl]-1,3,5-triazine-2,4-diamine

6-(2-fluoropropan-2-yl)-2-N-methyl-2-N-[2-(3-methylphenoxy)ethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 67804607) has the molecular formula C16H22FN5O and a molecular weight of 319.38 g/mol. Its IUPAC name is 6-(2-fluoropropan-2-yl)-2-N-methyl-2-N-[2-(3-methylphenoxy)ethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(2-fluoropropan-2-yl)-2-N-methyl-2-N-[2-(3-methylphenoxy)ethyl]-1,3,5-triazine-2,4-diamine
PubChem CID67804607
Molecular FormulaC16H22FN5O
Molecular Weight319.38 g/mol
Exact Mass319.18
IUPAC Name6-(2-fluoropropan-2-yl)-2-N-methyl-2-N-[2-(3-methylphenoxy)ethyl]-1,3,5-triazine-2,4-diamine
SMILESCc1cccc(OCCN(C)c2nc(N)nc(C(C)(C)F)n2)c1
InChIInChI=1S/C16H22FN5O/c1-11-6-5-7-12(10-11)23-9-8-22(4)15-20-13(16(2,3)17)19-14(18)21-15/h5-7,10H,8-9H2,1-4H3,(H2,18,19,20,21)
InChIKeyJMEKXGAJTNQRES-UHFFFAOYSA-N
XLogP2.48
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoropropan-2-yl)-2-N-methyl-2-N-[2-(3-methylphenoxy)ethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(2-fluoropropan-2-yl)-2-N-methyl-2-N-[2-(3-methylphenoxy)ethyl]-1,3,5-triazine-2,4-diamine (CID 67804607) is 6-(2-fluoropropan-2-yl)-2-N-methyl-2-N-[2-(3-methylphenoxy)ethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(2-fluoropropan-2-yl)-2-N-methyl-2-N-[2-(3-methylphenoxy)ethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(2-fluoropropan-2-yl)-2-N-methyl-2-N-[2-(3-methylphenoxy)ethyl]-1,3,5-triazine-2,4-diamine is Cc1cccc(OCCN(C)c2nc(N)nc(C(C)(C)F)n2)c1.
What is the InChIKey of 6-(2-fluoropropan-2-yl)-2-N-methyl-2-N-[2-(3-methylphenoxy)ethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is JMEKXGAJTNQRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5O/c1-11-6-5-7-12(10-11)23-9-8-22(4)15-20-13(16(2,3)17)19-14(18)21-15/h5-7,10H,8-9H2,1-4H3,(H2,18,19,20,21).
What are the key properties of 6-(2-fluoropropan-2-yl)-2-N-methyl-2-N-[2-(3-methylphenoxy)ethyl]-1,3,5-triazine-2,4-diamine?
6-(2-fluoropropan-2-yl)-2-N-methyl-2-N-[2-(3-methylphenoxy)ethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 319.38 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoropropan-2-yl)-2-N-methyl-2-N-[2-(3-methylphenoxy)ethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 67804607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).