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

C19H21F3N4O2 — CID 118742646

IUPAC4-cyclopropyl-7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(N2CCc3ncnc(C4CC4)c3CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N4.C2HF3O2/c1-12-3-2-4-16(20-12)21-9-7-14-15(8-10-21)18-11-19-17(14)13-5-6-13;3-2(4,5)1(6)7/h2-4,11,13H,5-10H2,1H3;(H,6,7)
InChIKeyLISVCYLIOGBVKQ-UHFFFAOYSA-N
MW394.40 g/mol
LogP3.30
Rot. Bonds2

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

4-cyclopropyl-7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (PubChem CID 118742646) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is 4-cyclopropyl-7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-cyclopropyl-7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
PubChem CID118742646
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Name4-cyclopropyl-7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(N2CCc3ncnc(C4CC4)c3CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N4.C2HF3O2/c1-12-3-2-4-16(20-12)21-9-7-14-15(8-10-21)18-11-19-17(14)13-5-6-13;3-2(4,5)1(6)7/h2-4,11,13H,5-10H2,1H3;(H,6,7)
InChIKeyLISVCYLIOGBVKQ-UHFFFAOYSA-N
XLogP3.30
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.30
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)-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)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (CID 118742646) is 4-cyclopropyl-7-(6-methyl-2-pyridinyl)-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)-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)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is Cc1cccc(N2CCc3ncnc(C4CC4)c3CC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-cyclopropyl-7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The InChIKey is LISVCYLIOGBVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4.C2HF3O2/c1-12-3-2-4-16(20-12)21-9-7-14-15(8-10-21)18-11-19-17(14)13-5-6-13;3-2(4,5)1(6)7/h2-4,11,13H,5-10H2,1H3;(H,6,7).
What are the key properties of 4-cyclopropyl-7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
4-cyclopropyl-7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid has a molecular weight of 394.40 g/mol, XLogP of 3.30, 2 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)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).