N-[2-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid

C14H22F3N5O3 — CID 154888610

IUPACN-[2-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCCNc1nc(N(C)C)nc(C)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C12H21N5O.C2HF3O2/c1-8-9(2)15-12(17(4)5)16-11(8)14-7-6-13-10(3)18;3-2(4,5)1(6)7/h6-7H2,1-5H3,(H,13,18)(H,14,15,16);(H,6,7)
InChIKeyFRHGMJNWNYFWRM-UHFFFAOYSA-N
MW365.36 g/mol
LogP1.34
Rot. Bonds5

About N-[2-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid

N-[2-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 154888610) has the molecular formula C14H22F3N5O3 and a molecular weight of 365.36 g/mol. Its IUPAC name is N-[2-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID154888610
Molecular FormulaC14H22F3N5O3
Molecular Weight365.36 g/mol
Exact Mass365.17
IUPAC NameN-[2-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCCNc1nc(N(C)C)nc(C)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C12H21N5O.C2HF3O2/c1-8-9(2)15-12(17(4)5)16-11(8)14-7-6-13-10(3)18;3-2(4,5)1(6)7/h6-7H2,1-5H3,(H,13,18)(H,14,15,16);(H,6,7)
InChIKeyFRHGMJNWNYFWRM-UHFFFAOYSA-N
XLogP1.34
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-methylamino]ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 164111631
4-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 175750355
N-(4-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)acetamide;2,2,2-trifluoroacetic acid
CID 175750405
4-(azetidin-1-yl)-2-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 176386315
N-cyclopropyl-4-[5,6-dimethyl-2-(trifluoromethyl)-4-pyrimidinyl]-2-piperazinecarboxamide
CID 56889561
5-Ethyl-4-methyl-6-[4-(trifluoroacetyl)-1,4-diazepan-1-yl]pyrimidin-2-amine
CID 72882711
1-(Trifluoroacetyl)-4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepane
CID 72910880
(2S)-N-cyclopropyl-4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxamide
CID 95712768
(2R)-N-cyclopropyl-4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxamide
CID 95712769
N-ethyl-N-methyl-2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]acetamide
CID 105960575
N-ethyl-2-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylacetamide
CID 105960840
2-[[2-[(5-Fluoro-6-methylpyrimidin-4-yl)amino]acetyl]amino]acetic acid
CID 108150634

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid (CID 154888610) is N-[2-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)NCCNc1nc(N(C)C)nc(C)c1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is FRHGMJNWNYFWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O.C2HF3O2/c1-8-9(2)15-12(17(4)5)16-11(8)14-7-6-13-10(3)18;3-2(4,5)1(6)7/h6-7H2,1-5H3,(H,13,18)(H,14,15,16);(H,6,7).
What are the key properties of N-[2-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid?
N-[2-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 365.36 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154888610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).