[3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C18H20F3N5O4S — CID 155856209

IUPAC[3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CCOCC1c1nccc(NC2CCC2)n1
InChIInChI=1S/C16H19N5O2S.C2HF3O2/c22-16(12-9-24-10-18-12)21-6-7-23-8-13(21)15-17-5-4-14(20-15)19-11-2-1-3-11;3-2(4,5)1(6)7/h4-5,9-11,13H,1-3,6-8H2,(H,17,19,20);(H,6,7)
InChIKeyZUCKLPGUSQYYBZ-UHFFFAOYSA-N
MW459.45 g/mol
LogP2.74
Rot. Bonds4

About [3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

[3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155856209) has the molecular formula C18H20F3N5O4S and a molecular weight of 459.45 g/mol. Its IUPAC name is [3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155856209
Molecular FormulaC18H20F3N5O4S
Molecular Weight459.45 g/mol
Exact Mass459.12
IUPAC Name[3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CCOCC1c1nccc(NC2CCC2)n1
InChIInChI=1S/C16H19N5O2S.C2HF3O2/c22-16(12-9-24-10-18-12)21-6-7-23-8-13(21)15-17-5-4-14(20-15)19-11-2-1-3-11;3-2(4,5)1(6)7/h4-5,9-11,13H,1-3,6-8H2,(H,17,19,20);(H,6,7)
InChIKeyZUCKLPGUSQYYBZ-UHFFFAOYSA-N
XLogP2.74
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155856209) is [3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cscn1)N1CCOCC1c1nccc(NC2CCC2)n1.
What is the InChIKey of [3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZUCKLPGUSQYYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S.C2HF3O2/c22-16(12-9-24-10-18-12)21-6-7-23-8-13(21)15-17-5-4-14(20-15)19-11-2-1-3-11;3-2(4,5)1(6)7/h4-5,9-11,13H,1-3,6-8H2,(H,17,19,20);(H,6,7).
What are the key properties of [3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 459.45 g/mol, XLogP of 2.74, 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]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).