6-(azepan-1-ylmethyl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine

C16H21FN6 — CID 753517

IUPAC6-(azepan-1-ylmethyl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CN2CCCCCC2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C16H21FN6/c17-12-5-7-13(8-6-12)19-16-21-14(20-15(18)22-16)11-23-9-3-1-2-4-10-23/h5-8H,1-4,9-11H2,(H3,18,19,20,21,22)
InChIKeyCVZFFZHFVQCDHQ-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.71
Rot. Bonds4

About 6-(azepan-1-ylmethyl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine

6-(azepan-1-ylmethyl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 753517) has the molecular formula C16H21FN6 and a molecular weight of 316.38 g/mol. Its IUPAC name is 6-(azepan-1-ylmethyl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(azepan-1-ylmethyl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID753517
Molecular FormulaC16H21FN6
Molecular Weight316.38 g/mol
Exact Mass316.18
IUPAC Name6-(azepan-1-ylmethyl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CN2CCCCCC2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C16H21FN6/c17-12-5-7-13(8-6-12)19-16-21-14(20-15(18)22-16)11-23-9-3-1-2-4-10-23/h5-8H,1-4,9-11H2,(H3,18,19,20,21,22)
InChIKeyCVZFFZHFVQCDHQ-UHFFFAOYSA-N
XLogP2.71
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylmethyl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(azepan-1-ylmethyl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (CID 753517) is 6-(azepan-1-ylmethyl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(azepan-1-ylmethyl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(azepan-1-ylmethyl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine is Nc1nc(CN2CCCCCC2)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 6-(azepan-1-ylmethyl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is CVZFFZHFVQCDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN6/c17-12-5-7-13(8-6-12)19-16-21-14(20-15(18)22-16)11-23-9-3-1-2-4-10-23/h5-8H,1-4,9-11H2,(H3,18,19,20,21,22).
What are the key properties of 6-(azepan-1-ylmethyl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
6-(azepan-1-ylmethyl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 316.38 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-ylmethyl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 753517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).