2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[6-(difluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine

C17H16F6N6 — CID 90466129

IUPAC2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[6-(difluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
SMILESFC(F)c1cccc(-c2nc(NC3CC(F)(F)C3)nc(NC3CC(F)(F)C3)n2)n1
InChIInChI=1S/C17H16F6N6/c18-12(19)10-2-1-3-11(26-10)13-27-14(24-8-4-16(20,21)5-8)29-15(28-13)25-9-6-17(22,23)7-9/h1-3,8-9,12H,4-7H2,(H2,24,25,27,28,29)
InChIKeyCMDVCIGBLUTSCG-UHFFFAOYSA-N
MW418.35 g/mol
LogP4.29
Rot. Bonds6

About 2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[6-(difluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine

2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[6-(difluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine (PubChem CID 90466129) has the molecular formula C17H16F6N6 and a molecular weight of 418.35 g/mol. Its IUPAC name is 2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[6-(difluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[6-(difluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
PubChem CID90466129
Molecular FormulaC17H16F6N6
Molecular Weight418.35 g/mol
Exact Mass418.13
IUPAC Name2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[6-(difluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
SMILESFC(F)c1cccc(-c2nc(NC3CC(F)(F)C3)nc(NC3CC(F)(F)C3)n2)n1
InChIInChI=1S/C17H16F6N6/c18-12(19)10-2-1-3-11(26-10)13-27-14(24-8-4-16(20,21)5-8)29-15(28-13)25-9-6-17(22,23)7-9/h1-3,8-9,12H,4-7H2,(H2,24,25,27,28,29)
InChIKeyCMDVCIGBLUTSCG-UHFFFAOYSA-N
XLogP4.29
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[6-(difluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[6-(difluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine (CID 90466129) is 2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[6-(difluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[6-(difluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[6-(difluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine is FC(F)c1cccc(-c2nc(NC3CC(F)(F)C3)nc(NC3CC(F)(F)C3)n2)n1.
What is the InChIKey of 2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[6-(difluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is CMDVCIGBLUTSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F6N6/c18-12(19)10-2-1-3-11(26-10)13-27-14(24-8-4-16(20,21)5-8)29-15(28-13)25-9-6-17(22,23)7-9/h1-3,8-9,12H,4-7H2,(H2,24,25,27,28,29).
What are the key properties of 2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[6-(difluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?
2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[6-(difluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 418.35 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[6-(difluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 90466129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).