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

C20H23F3N4O2 — CID 118743730

IUPAC4-cyclopropyl-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CCc3ncnc(C4CC4)c3CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4.C2HF3O2/c1-13-3-2-4-15(21-13)11-22-9-7-16-17(8-10-22)19-12-20-18(16)14-5-6-14;3-2(4,5)1(6)7/h2-4,12,14H,5-11H2,1H3;(H,6,7)
InChIKeyUPABHMRMOJPPND-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.29
Rot. Bonds3

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

4-cyclopropyl-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (PubChem CID 118743730) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is 4-cyclopropyl-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-cyclopropyl-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
PubChem CID118743730
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name4-cyclopropyl-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CCc3ncnc(C4CC4)c3CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4.C2HF3O2/c1-13-3-2-4-15(21-13)11-22-9-7-16-17(8-10-22)19-12-20-18(16)14-5-6-14;3-2(4,5)1(6)7/h2-4,12,14H,5-11H2,1H3;(H,6,7)
InChIKeyUPABHMRMOJPPND-UHFFFAOYSA-N
XLogP3.29
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-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-cyclopropyl-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (CID 118743730) is 4-cyclopropyl-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-cyclopropyl-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-cyclopropyl-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is Cc1cccc(CN2CCc3ncnc(C4CC4)c3CC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-cyclopropyl-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The InChIKey is UPABHMRMOJPPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4.C2HF3O2/c1-13-3-2-4-15(21-13)11-22-9-7-16-17(8-10-22)19-12-20-18(16)14-5-6-14;3-2(4,5)1(6)7/h2-4,12,14H,5-11H2,1H3;(H,6,7).
What are the key properties of 4-cyclopropyl-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
4-cyclopropyl-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 408.42 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-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 118743730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).