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

C16H18FN5O — CID 15022804

IUPAC6-(1-fluoroethyl)-2-N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccc2cc(C(C)Nc3nc(N)nc(C(C)F)n3)oc2c1
InChIInChI=1S/C16H18FN5O/c1-8-4-5-11-7-12(23-13(11)6-8)10(3)19-16-21-14(9(2)17)20-15(18)22-16/h4-7,9-10H,1-3H3,(H3,18,19,20,21,22)
InChIKeyKZKIWFFGTZWALC-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.71
Rot. Bonds4

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

6-(1-fluoroethyl)-2-N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 15022804) has the molecular formula C16H18FN5O and a molecular weight of 315.35 g/mol. Its IUPAC name is 6-(1-fluoroethyl)-2-N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(1-fluoroethyl)-2-N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-1,3,5-triazine-2,4-diamine
PubChem CID15022804
Molecular FormulaC16H18FN5O
Molecular Weight315.35 g/mol
Exact Mass315.15
IUPAC Name6-(1-fluoroethyl)-2-N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccc2cc(C(C)Nc3nc(N)nc(C(C)F)n3)oc2c1
InChIInChI=1S/C16H18FN5O/c1-8-4-5-11-7-12(23-13(11)6-8)10(3)19-16-21-14(9(2)17)20-15(18)22-16/h4-7,9-10H,1-3H3,(H3,18,19,20,21,22)
InChIKeyKZKIWFFGTZWALC-UHFFFAOYSA-N
XLogP3.71
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1-fluoroethyl)-2-N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(1-fluoroethyl)-2-N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-1,3,5-triazine-2,4-diamine (CID 15022804) is 6-(1-fluoroethyl)-2-N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(1-fluoroethyl)-2-N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(1-fluoroethyl)-2-N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-1,3,5-triazine-2,4-diamine is Cc1ccc2cc(C(C)Nc3nc(N)nc(C(C)F)n3)oc2c1.
What is the InChIKey of 6-(1-fluoroethyl)-2-N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is KZKIWFFGTZWALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O/c1-8-4-5-11-7-12(23-13(11)6-8)10(3)19-16-21-14(9(2)17)20-15(18)22-16/h4-7,9-10H,1-3H3,(H3,18,19,20,21,22).
What are the key properties of 6-(1-fluoroethyl)-2-N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-1,3,5-triazine-2,4-diamine?
6-(1-fluoroethyl)-2-N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 315.35 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-fluoroethyl)-2-N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 15022804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).