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

C19H23F3N6O4 — CID 155844868

IUPAC[3-[4-(diethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCN(CC)c1ccnc(C2COCCN2C(=O)c2ccncn2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O2.C2HF3O2/c1-3-22(4-2)15-6-8-19-16(21-15)14-11-25-10-9-23(14)17(24)13-5-7-18-12-20-13;3-2(4,5)1(6)7/h5-8,12,14H,3-4,9-11H2,1-2H3;(H,6,7)
InChIKeyCUAOLWJEDQWJJR-UHFFFAOYSA-N
MW456.43 g/mol
LogP1.96
Rot. Bonds5

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

[3-[4-(diethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155844868) has the molecular formula C19H23F3N6O4 and a molecular weight of 456.43 g/mol. Its IUPAC name is [3-[4-(diethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-[4-(diethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155844868
Molecular FormulaC19H23F3N6O4
Molecular Weight456.43 g/mol
Exact Mass456.17
IUPAC Name[3-[4-(diethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCN(CC)c1ccnc(C2COCCN2C(=O)c2ccncn2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O2.C2HF3O2/c1-3-22(4-2)15-6-8-19-16(21-15)14-11-25-10-9-23(14)17(24)13-5-7-18-12-20-13;3-2(4,5)1(6)7/h5-8,12,14H,3-4,9-11H2,1-2H3;(H,6,7)
InChIKeyCUAOLWJEDQWJJR-UHFFFAOYSA-N
XLogP1.96
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(diethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-[4-(diethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 155844868) is [3-[4-(diethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-[4-(diethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-[4-(diethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid is CCN(CC)c1ccnc(C2COCCN2C(=O)c2ccncn2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-[4-(diethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is CUAOLWJEDQWJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2.C2HF3O2/c1-3-22(4-2)15-6-8-19-16(21-15)14-11-25-10-9-23(14)17(24)13-5-7-18-12-20-13;3-2(4,5)1(6)7/h5-8,12,14H,3-4,9-11H2,1-2H3;(H,6,7).
What are the key properties of [3-[4-(diethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[3-[4-(diethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 456.43 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(diethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).