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

C16H24F3N5O3 — CID 118744365

IUPAC2-[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1CCc2ncnc(N(C)C)c2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N5O.C2HF3O2/c1-17(2)13(20)9-19-7-5-11-12(6-8-19)15-10-16-14(11)18(3)4;3-2(4,5)1(6)7/h10H,5-9H2,1-4H3;(H,6,7)
InChIKeyQLPDNKKUOIMITM-UHFFFAOYSA-N
MW391.39 g/mol
LogP0.66
Rot. Bonds3

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

2-[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 118744365) has the molecular formula C16H24F3N5O3 and a molecular weight of 391.39 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID118744365
Molecular FormulaC16H24F3N5O3
Molecular Weight391.39 g/mol
Exact Mass391.18
IUPAC Name2-[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1CCc2ncnc(N(C)C)c2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N5O.C2HF3O2/c1-17(2)13(20)9-19-7-5-11-12(6-8-19)15-10-16-14(11)18(3)4;3-2(4,5)1(6)7/h10H,5-9H2,1-4H3;(H,6,7)
InChIKeyQLPDNKKUOIMITM-UHFFFAOYSA-N
XLogP0.66
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 118744365) is 2-[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)CN1CCc2ncnc(N(C)C)c2CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is QLPDNKKUOIMITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O.C2HF3O2/c1-17(2)13(20)9-19-7-5-11-12(6-8-19)15-10-16-14(11)18(3)4;3-2(4,5)1(6)7/h10H,5-9H2,1-4H3;(H,6,7).
What are the key properties of 2-[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 391.39 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).