cyclopropyl-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid

C18H23F3N4O4 — CID 155844249

IUPACcyclopropyl-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CC1)N1CCOCC1c1nccc(N2CCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O2.C2HF3O2/c21-16(12-3-4-12)20-9-10-22-11-13(20)15-17-6-5-14(18-15)19-7-1-2-8-19;3-2(4,5)1(6)7/h5-6,12-13H,1-4,7-11H2;(H,6,7)
InChIKeyHHLAWQHYBOAWGG-UHFFFAOYSA-N
MW416.40 g/mol
LogP2.02
Rot. Bonds3

About cyclopropyl-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid

cyclopropyl-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155844249) has the molecular formula C18H23F3N4O4 and a molecular weight of 416.40 g/mol. Its IUPAC name is cyclopropyl-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecyclopropyl-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155844249
Molecular FormulaC18H23F3N4O4
Molecular Weight416.40 g/mol
Exact Mass416.17
IUPAC Namecyclopropyl-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CC1)N1CCOCC1c1nccc(N2CCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O2.C2HF3O2/c21-16(12-3-4-12)20-9-10-22-11-13(20)15-17-6-5-14(18-15)19-7-1-2-8-19;3-2(4,5)1(6)7/h5-6,12-13H,1-4,7-11H2;(H,6,7)
InChIKeyHHLAWQHYBOAWGG-UHFFFAOYSA-N
XLogP2.02
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze cyclopropyl-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-(2-Methylpyrimidin-4-yl)-4-(morpholin-4-ylcarbonyl)-1,4-diazepane-6-carboxylic acid
CID 74241833
2-(2-Methoxyethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118742449
(4aR,7aS)-6-(cyclopropylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127021824
2-[4-[(3R,5S)-4-carbamimidoyl-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl butanoate;2,2,2-trifluoroacetic acid
CID 22088619
(S)-4-{[Ethyl-(2-trifluoromethyl-pyrimidin-4-yl)-amino]-methyl}-2,2-dimethyl-oxazolidine-3-carboxylic acid tert-butyl ester
CID 67271115
Tert-butyl 4-[[ethyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67271118
(3S,4S)-1-(2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063791
4-(Fluoromethyl)-1-{1-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl}pyrrolidin-2-one
CID 126899899
(1-fluorocyclopropyl)-[(3S)-3-(4-morpholin-4-ylpyrimidin-2-yl)morpholin-4-yl]methanone
CID 129558171
(1-fluorocyclopropyl)-[(3R)-3-(4-morpholin-4-ylpyrimidin-2-yl)morpholin-4-yl]methanone
CID 129558172
(1-Fluorocyclopropyl)-[3-(4-morpholin-4-ylpyrimidin-2-yl)morpholin-4-yl]methanone
CID 131681671
[3-[4-(Cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-fluorocyclopropyl)methanone
CID 131687222

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of cyclopropyl-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid (CID 155844249) is cyclopropyl-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cyclopropyl-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for cyclopropyl-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid is O=C(C1CC1)N1CCOCC1c1nccc(N2CCCC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of cyclopropyl-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is HHLAWQHYBOAWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2.C2HF3O2/c21-16(12-3-4-12)20-9-10-22-11-13(20)15-17-6-5-14(18-15)19-7-1-2-8-19;3-2(4,5)1(6)7/h5-6,12-13H,1-4,7-11H2;(H,6,7).
What are the key properties of cyclopropyl-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid?
cyclopropyl-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 416.40 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).