[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

C18H26F3N5O3 — CID 118744150

IUPAC[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCN(C)c1ncnc2c1CCN(C(=O)N1CCCC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O.C2HF3O2/c1-3-19(2)15-13-6-10-21(11-7-14(13)17-12-18-15)16(22)20-8-4-5-9-20;3-2(4,5)1(6)7/h12H,3-11H2,1-2H3;(H,6,7)
InChIKeyOSZZHCLKYCFDNG-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.18
Rot. Bonds2

About [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 118744150) has the molecular formula C18H26F3N5O3 and a molecular weight of 417.43 g/mol. Its IUPAC name is [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID118744150
Molecular FormulaC18H26F3N5O3
Molecular Weight417.43 g/mol
Exact Mass417.20
IUPAC Name[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCN(C)c1ncnc2c1CCN(C(=O)N1CCCC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O.C2HF3O2/c1-3-19(2)15-13-6-10-21(11-7-14(13)17-12-18-15)16(22)20-8-4-5-9-20;3-2(4,5)1(6)7/h12H,3-11H2,1-2H3;(H,6,7)
InChIKeyOSZZHCLKYCFDNG-UHFFFAOYSA-N
XLogP2.18
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone;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-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 118744150) is [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is CCN(C)c1ncnc2c1CCN(C(=O)N1CCCC1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is OSZZHCLKYCFDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O.C2HF3O2/c1-3-19(2)15-13-6-10-21(11-7-14(13)17-12-18-15)16(22)20-8-4-5-9-20;3-2(4,5)1(6)7/h12H,3-11H2,1-2H3;(H,6,7).
What are the key properties of [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 417.43 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).