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

C18H21F3N4O2 — CID 118744215

IUPAC4-methyl-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CCc3ncnc(C)c3CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4.C2HF3O2/c1-12-4-3-5-14(19-12)10-20-8-6-15-13(2)17-11-18-16(15)7-9-20;3-2(4,5)1(6)7/h3-5,11H,6-10H2,1-2H3;(H,6,7)
InChIKeyOTOPFACXUQBHFX-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.72
Rot. Bonds2

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

4-methyl-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (PubChem CID 118744215) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is 4-methyl-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-methyl-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
PubChem CID118744215
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Name4-methyl-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CCc3ncnc(C)c3CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4.C2HF3O2/c1-12-4-3-5-14(19-12)10-20-8-6-15-13(2)17-11-18-16(15)7-9-20;3-2(4,5)1(6)7/h3-5,11H,6-10H2,1-2H3;(H,6,7)
InChIKeyOTOPFACXUQBHFX-UHFFFAOYSA-N
XLogP2.72
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-methyl-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (CID 118744215) is 4-methyl-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-methyl-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-methyl-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is Cc1cccc(CN2CCc3ncnc(C)c3CC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methyl-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The InChIKey is OTOPFACXUQBHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4.C2HF3O2/c1-12-4-3-5-14(19-12)10-20-8-6-15-13(2)17-11-18-16(15)7-9-20;3-2(4,5)1(6)7/h3-5,11H,6-10H2,1-2H3;(H,6,7).
What are the key properties of 4-methyl-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
4-methyl-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid has a molecular weight of 382.39 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).