2-[4-(oxan-4-ylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid

C19H29F3N4O4 — CID 171697115

IUPAC2-[4-(oxan-4-ylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1ccnc(C2COCCN2CC2CCOCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O2.C2HF3O2/c1-13(2)19-16-3-6-18-17(20-16)15-12-23-10-7-21(15)11-14-4-8-22-9-5-14;3-2(4,5)1(6)7/h3,6,13-15H,4-5,7-12H2,1-2H3,(H,18,19,20);(H,6,7)
InChIKeyUNNLIXDCAKCCTA-UHFFFAOYSA-N
MW434.46 g/mol
LogP2.73
Rot. Bonds5

About 2-[4-(oxan-4-ylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid

2-[4-(oxan-4-ylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 171697115) has the molecular formula C19H29F3N4O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is 2-[4-(oxan-4-ylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-(oxan-4-ylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID171697115
Molecular FormulaC19H29F3N4O4
Molecular Weight434.46 g/mol
Exact Mass434.21
IUPAC Name2-[4-(oxan-4-ylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1ccnc(C2COCCN2CC2CCOCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O2.C2HF3O2/c1-13(2)19-16-3-6-18-17(20-16)15-12-23-10-7-21(15)11-14-4-8-22-9-5-14;3-2(4,5)1(6)7/h3,6,13-15H,4-5,7-12H2,1-2H3,(H,18,19,20);(H,6,7)
InChIKeyUNNLIXDCAKCCTA-UHFFFAOYSA-N
XLogP2.73
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxan-4-ylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-(oxan-4-ylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 171697115) is 2-[4-(oxan-4-ylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-(oxan-4-ylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-(oxan-4-ylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid is CC(C)Nc1ccnc(C2COCCN2CC2CCOCC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-(oxan-4-ylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is UNNLIXDCAKCCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2.C2HF3O2/c1-13(2)19-16-3-6-18-17(20-16)15-12-23-10-7-21(15)11-14-4-8-22-9-5-14;3-2(4,5)1(6)7/h3,6,13-15H,4-5,7-12H2,1-2H3,(H,18,19,20);(H,6,7).
What are the key properties of 2-[4-(oxan-4-ylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid?
2-[4-(oxan-4-ylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 434.46 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxan-4-ylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171697115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).