2-N-[1-(2,3-dimethylphenoxy)propan-2-yl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine

C16H22FN5O — CID 15022774

IUPAC2-N-[1-(2,3-dimethylphenoxy)propan-2-yl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine
SMILESCc1cccc(OCC(C)Nc2nc(N)nc(C(C)F)n2)c1C
InChIInChI=1S/C16H22FN5O/c1-9-6-5-7-13(11(9)3)23-8-10(2)19-16-21-14(12(4)17)20-15(18)22-16/h5-7,10,12H,8H2,1-4H3,(H3,18,19,20,21,22)
InChIKeySYDVEVSDKYMCHA-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.98
Rot. Bonds6

About 2-N-[1-(2,3-dimethylphenoxy)propan-2-yl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine

2-N-[1-(2,3-dimethylphenoxy)propan-2-yl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 15022774) has the molecular formula C16H22FN5O and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-N-[1-(2,3-dimethylphenoxy)propan-2-yl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(2,3-dimethylphenoxy)propan-2-yl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine
PubChem CID15022774
Molecular FormulaC16H22FN5O
Molecular Weight319.38 g/mol
Exact Mass319.18
IUPAC Name2-N-[1-(2,3-dimethylphenoxy)propan-2-yl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine
SMILESCc1cccc(OCC(C)Nc2nc(N)nc(C(C)F)n2)c1C
InChIInChI=1S/C16H22FN5O/c1-9-6-5-7-13(11(9)3)23-8-10(2)19-16-21-14(12(4)17)20-15(18)22-16/h5-7,10,12H,8H2,1-4H3,(H3,18,19,20,21,22)
InChIKeySYDVEVSDKYMCHA-UHFFFAOYSA-N
XLogP2.98
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(2,3-dimethylphenoxy)propan-2-yl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[1-(2,3-dimethylphenoxy)propan-2-yl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine (CID 15022774) is 2-N-[1-(2,3-dimethylphenoxy)propan-2-yl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[1-(2,3-dimethylphenoxy)propan-2-yl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[1-(2,3-dimethylphenoxy)propan-2-yl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine is Cc1cccc(OCC(C)Nc2nc(N)nc(C(C)F)n2)c1C.
What is the InChIKey of 2-N-[1-(2,3-dimethylphenoxy)propan-2-yl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is SYDVEVSDKYMCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5O/c1-9-6-5-7-13(11(9)3)23-8-10(2)19-16-21-14(12(4)17)20-15(18)22-16/h5-7,10,12H,8H2,1-4H3,(H3,18,19,20,21,22).
What are the key properties of 2-N-[1-(2,3-dimethylphenoxy)propan-2-yl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine?
2-N-[1-(2,3-dimethylphenoxy)propan-2-yl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 319.38 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(2,3-dimethylphenoxy)propan-2-yl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 15022774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).