4-[ethyl(methyl)amino]-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid

C16H24F3N5O3 — CID 118743557

IUPAC4-[ethyl(methyl)amino]-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN(C)c1ncnc2c1CCN(C(=O)N(C)C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N5O.C2HF3O2/c1-5-18(4)13-11-6-8-19(14(20)17(2)3)9-7-12(11)15-10-16-13;3-2(4,5)1(6)7/h10H,5-9H2,1-4H3;(H,6,7)
InChIKeyHTQOVZWGPQDVNM-UHFFFAOYSA-N
MW391.39 g/mol
LogP1.65
Rot. Bonds2

About 4-[ethyl(methyl)amino]-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid

4-[ethyl(methyl)amino]-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118743557) has the molecular formula C16H24F3N5O3 and a molecular weight of 391.39 g/mol. Its IUPAC name is 4-[ethyl(methyl)amino]-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[ethyl(methyl)amino]-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118743557
Molecular FormulaC16H24F3N5O3
Molecular Weight391.39 g/mol
Exact Mass391.18
IUPAC Name4-[ethyl(methyl)amino]-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN(C)c1ncnc2c1CCN(C(=O)N(C)C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N5O.C2HF3O2/c1-5-18(4)13-11-6-8-19(14(20)17(2)3)9-7-12(11)15-10-16-13;3-2(4,5)1(6)7/h10H,5-9H2,1-4H3;(H,6,7)
InChIKeyHTQOVZWGPQDVNM-UHFFFAOYSA-N
XLogP1.65
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(methyl)amino]-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[ethyl(methyl)amino]-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 118743557) is 4-[ethyl(methyl)amino]-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[ethyl(methyl)amino]-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[ethyl(methyl)amino]-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid is CCN(C)c1ncnc2c1CCN(C(=O)N(C)C)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[ethyl(methyl)amino]-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HTQOVZWGPQDVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O.C2HF3O2/c1-5-18(4)13-11-6-8-19(14(20)17(2)3)9-7-12(11)15-10-16-13;3-2(4,5)1(6)7/h10H,5-9H2,1-4H3;(H,6,7).
What are the key properties of 4-[ethyl(methyl)amino]-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid?
4-[ethyl(methyl)amino]-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 391.39 g/mol, XLogP of 1.65, 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]-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).