[3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

C19H21F3N6O4 — CID 155847074

IUPAC[3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCOCC1c1nccc(NC2CCC2)n1
InChIInChI=1S/C17H20N6O2.C2HF3O2/c24-17(13-10-18-6-7-19-13)23-8-9-25-11-14(23)16-20-5-4-15(22-16)21-12-2-1-3-12;3-2(4,5)1(6)7/h4-7,10,12,14H,1-3,8-9,11H2,(H,20,21,22);(H,6,7)
InChIKeyWEMDWOFWPBDXKI-UHFFFAOYSA-N
MW454.41 g/mol
LogP2.08
Rot. Bonds4

About [3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

[3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155847074) has the molecular formula C19H21F3N6O4 and a molecular weight of 454.41 g/mol. Its IUPAC name is [3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155847074
Molecular FormulaC19H21F3N6O4
Molecular Weight454.41 g/mol
Exact Mass454.16
IUPAC Name[3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCOCC1c1nccc(NC2CCC2)n1
InChIInChI=1S/C17H20N6O2.C2HF3O2/c24-17(13-10-18-6-7-19-13)23-8-9-25-11-14(23)16-20-5-4-15(22-16)21-12-2-1-3-12;3-2(4,5)1(6)7/h4-7,10,12,14H,1-3,8-9,11H2,(H,20,21,22);(H,6,7)
InChIKeyWEMDWOFWPBDXKI-UHFFFAOYSA-N
XLogP2.08
TPSA130.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(6-morpholinopyrimidin-4-yl)pyrazine-2-carboxamide
CID 71794856
5-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylcarbamoyl]pyrazine-2-carboxylic acid
CID 121935747
N-[2-morpholin-4-yl-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide
CID 153682452
[3-[4-(Propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155826368
Pyrazin-2-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155839212
Pyrazin-2-yl-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155846054
(5-Methylpyrazin-2-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155847058
[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155847217
N-[(3S,3aR,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155848294
[3-[4-[Ethyl(methyl)amino]pyrimidin-2-yl]morpholin-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155852363
N-(7-pyrimidin-2-yl-7-azaspiro[3.5]nonan-3-yl)pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155853533
Piperidin-1-yl-[6-(pyrimidin-2-ylamino)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 155866421

Frequently Asked Questions

What is the IUPAC name of [3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155847074) is [3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCOCC1c1nccc(NC2CCC2)n1.
What is the InChIKey of [3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is WEMDWOFWPBDXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2.C2HF3O2/c24-17(13-10-18-6-7-19-13)23-8-9-25-11-14(23)16-20-5-4-15(22-16)21-12-2-1-3-12;3-2(4,5)1(6)7/h4-7,10,12,14H,1-3,8-9,11H2,(H,20,21,22);(H,6,7).
What are the key properties of [3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 454.41 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).