8,9-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid

C18H20F6N6O2 — CID 90107770

IUPAC8,9-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCC1c2nc(N)nc(N)c2CCN(c2ncccc2C(F)(F)F)C1C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19F3N6.C2HF3O2/c1-8-9(2)25(14-11(16(17,18)19)4-3-6-22-14)7-5-10-12(8)23-15(21)24-13(10)20;3-2(4,5)1(6)7/h3-4,6,8-9H,5,7H2,1-2H3,(H4,20,21,23,24);(H,6,7)
InChIKeyMAAJJGMXEAZBMW-UHFFFAOYSA-N
MW466.39 g/mol
LogP3.24
Rot. Bonds1

About 8,9-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid

8,9-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 90107770) has the molecular formula C18H20F6N6O2 and a molecular weight of 466.39 g/mol. Its IUPAC name is 8,9-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8,9-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID90107770
Molecular FormulaC18H20F6N6O2
Molecular Weight466.39 g/mol
Exact Mass466.16
IUPAC Name8,9-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCC1c2nc(N)nc(N)c2CCN(c2ncccc2C(F)(F)F)C1C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19F3N6.C2HF3O2/c1-8-9(2)25(14-11(16(17,18)19)4-3-6-22-14)7-5-10-12(8)23-15(21)24-13(10)20;3-2(4,5)1(6)7/h3-4,6,8-9H,5,7H2,1-2H3,(H4,20,21,23,24);(H,6,7)
InChIKeyMAAJJGMXEAZBMW-UHFFFAOYSA-N
XLogP3.24
TPSA131.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 8,9-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,9-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 8,9-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 90107770) is 8,9-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8,9-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8,9-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid is CC1c2nc(N)nc(N)c2CCN(c2ncccc2C(F)(F)F)C1C.O=C(O)C(F)(F)F.
What is the InChIKey of 8,9-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is MAAJJGMXEAZBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6.C2HF3O2/c1-8-9(2)25(14-11(16(17,18)19)4-3-6-22-14)7-5-10-12(8)23-15(21)24-13(10)20;3-2(4,5)1(6)7/h3-4,6,8-9H,5,7H2,1-2H3,(H4,20,21,23,24);(H,6,7).
What are the key properties of 8,9-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid?
8,9-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 466.39 g/mol, XLogP of 3.24, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90107770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).