[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid

C18H21F3N6O4 — CID 155843244

IUPAC[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1ccnc(C2COCCN2C(=O)c2ccnnc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6O2.C2HF3O2/c1-11(2)20-14-4-5-17-15(21-14)13-10-24-8-7-22(13)16(23)12-3-6-18-19-9-12;3-2(4,5)1(6)7/h3-6,9,11,13H,7-8,10H2,1-2H3,(H,17,20,21);(H,6,7)
InChIKeyBGZWYUWMDIOKQJ-UHFFFAOYSA-N
MW442.40 g/mol
LogP1.93
Rot. Bonds4

About [3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid

[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155843244) has the molecular formula C18H21F3N6O4 and a molecular weight of 442.40 g/mol. Its IUPAC name is [3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155843244
Molecular FormulaC18H21F3N6O4
Molecular Weight442.40 g/mol
Exact Mass442.16
IUPAC Name[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1ccnc(C2COCCN2C(=O)c2ccnnc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6O2.C2HF3O2/c1-11(2)20-14-4-5-17-15(21-14)13-10-24-8-7-22(13)16(23)12-3-6-18-19-9-12;3-2(4,5)1(6)7/h3-6,9,11,13H,7-8,10H2,1-2H3,(H,17,20,21);(H,6,7)
InChIKeyBGZWYUWMDIOKQJ-UHFFFAOYSA-N
XLogP1.93
TPSA130.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 155843244) is [3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid is CC(C)Nc1ccnc(C2COCCN2C(=O)c2ccnnc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is BGZWYUWMDIOKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2.C2HF3O2/c1-11(2)20-14-4-5-17-15(21-14)13-10-24-8-7-22(13)16(23)12-3-6-18-19-9-12;3-2(4,5)1(6)7/h3-6,9,11,13H,7-8,10H2,1-2H3,(H,17,20,21);(H,6,7).
What are the key properties of [3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 442.40 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).