2-(dimethylamino)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid

C15H21F3N4O3 — CID 118742817

IUPAC2-(dimethylamino)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCc1ncnc2c1CCN(C(=O)CN(C)C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4O.C2HF3O2/c1-10-11-4-6-17(13(18)8-16(2)3)7-5-12(11)15-9-14-10;3-2(4,5)1(6)7/h9H,4-8H2,1-3H3;(H,6,7)
InChIKeyBHCAXILELPNWTD-UHFFFAOYSA-N
MW362.35 g/mol
LogP0.91
Rot. Bonds2

About 2-(dimethylamino)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid

2-(dimethylamino)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 118742817) has the molecular formula C15H21F3N4O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is 2-(dimethylamino)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(dimethylamino)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID118742817
Molecular FormulaC15H21F3N4O3
Molecular Weight362.35 g/mol
Exact Mass362.16
IUPAC Name2-(dimethylamino)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCc1ncnc2c1CCN(C(=O)CN(C)C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4O.C2HF3O2/c1-10-11-4-6-17(13(18)8-16(2)3)7-5-12(11)15-9-14-10;3-2(4,5)1(6)7/h9H,4-8H2,1-3H3;(H,6,7)
InChIKeyBHCAXILELPNWTD-UHFFFAOYSA-N
XLogP0.91
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(dimethylamino)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;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 2-(dimethylamino)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(dimethylamino)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid (CID 118742817) is 2-(dimethylamino)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(dimethylamino)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(dimethylamino)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid is Cc1ncnc2c1CCN(C(=O)CN(C)C)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(dimethylamino)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is BHCAXILELPNWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O.C2HF3O2/c1-10-11-4-6-17(13(18)8-16(2)3)7-5-12(11)15-9-14-10;3-2(4,5)1(6)7/h9H,4-8H2,1-3H3;(H,6,7).
What are the key properties of 2-(dimethylamino)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid?
2-(dimethylamino)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 362.35 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).