4-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C19H21F3N4O5 — CID 117076441

IUPAC4-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(-c2ccc3c(c2)OCO3)nc(NCCN2CCOCC2)n1
InChIInChI=1S/C17H20N4O3.C2HF3O2/c1-2-15-16(24-12-23-15)11-13(1)14-3-4-18-17(20-14)19-5-6-21-7-9-22-10-8-21;3-2(4,5)1(6)7/h1-4,11H,5-10,12H2,(H,18,19,20);(H,6,7)
InChIKeyKHUKFUBQGVEPHA-UHFFFAOYSA-N
MW442.39 g/mol
LogP2.25
Rot. Bonds5

About 4-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid

4-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117076441) has the molecular formula C19H21F3N4O5 and a molecular weight of 442.39 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID117076441
Molecular FormulaC19H21F3N4O5
Molecular Weight442.39 g/mol
Exact Mass442.15
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(-c2ccc3c(c2)OCO3)nc(NCCN2CCOCC2)n1
InChIInChI=1S/C17H20N4O3.C2HF3O2/c1-2-15-16(24-12-23-15)11-13(1)14-3-4-18-17(20-14)19-5-6-21-7-9-22-10-8-21;3-2(4,5)1(6)7/h1-4,11H,5-10,12H2,(H,18,19,20);(H,6,7)
InChIKeyKHUKFUBQGVEPHA-UHFFFAOYSA-N
XLogP2.25
TPSA106.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 117076441) is 4-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(-c2ccc3c(c2)OCO3)nc(NCCN2CCOCC2)n1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is KHUKFUBQGVEPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3.C2HF3O2/c1-2-15-16(24-12-23-15)11-13(1)14-3-4-18-17(20-14)19-5-6-21-7-9-22-10-8-21;3-2(4,5)1(6)7/h1-4,11H,5-10,12H2,(H,18,19,20);(H,6,7).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
4-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 442.39 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).