4-methyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

C16H17F3N4O2 — CID 118742647

IUPAC4-methyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCc1ncnc2c1CCN(c1ccccn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16N4.C2HF3O2/c1-11-12-5-8-18(14-4-2-3-7-15-14)9-6-13(12)17-10-16-11;3-2(4,5)1(6)7/h2-4,7,10H,5-6,8-9H2,1H3;(H,6,7)
InChIKeyNKBAXZNZJRLYLJ-UHFFFAOYSA-N
MW354.33 g/mol
LogP2.42
Rot. Bonds1

About 4-methyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

4-methyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (PubChem CID 118742647) has the molecular formula C16H17F3N4O2 and a molecular weight of 354.33 g/mol. Its IUPAC name is 4-methyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-methyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
PubChem CID118742647
Molecular FormulaC16H17F3N4O2
Molecular Weight354.33 g/mol
Exact Mass354.13
IUPAC Name4-methyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCc1ncnc2c1CCN(c1ccccn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16N4.C2HF3O2/c1-11-12-5-8-18(14-4-2-3-7-15-14)9-6-13(12)17-10-16-11;3-2(4,5)1(6)7/h2-4,7,10H,5-6,8-9H2,1H3;(H,6,7)
InChIKeyNKBAXZNZJRLYLJ-UHFFFAOYSA-N
XLogP2.42
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-methyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-methyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (CID 118742647) is 4-methyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-methyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-methyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is Cc1ncnc2c1CCN(c1ccccn1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The InChIKey is NKBAXZNZJRLYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4.C2HF3O2/c1-11-12-5-8-18(14-4-2-3-7-15-14)9-6-13(12)17-10-16-11;3-2(4,5)1(6)7/h2-4,7,10H,5-6,8-9H2,1H3;(H,6,7).
What are the key properties of 4-methyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
4-methyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid has a molecular weight of 354.33 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).