1-[2-[[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]morpholin-4-yl]ethanone

C12H16F3N5O2 — CID 141126361

IUPAC1-[2-[[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]morpholin-4-yl]ethanone
SMILESCC(=O)N1CCOC(CNc2nc(N)ncc2C(F)(F)F)C1
InChIInChI=1S/C12H16F3N5O2/c1-7(21)20-2-3-22-8(6-20)4-17-10-9(12(13,14)15)5-18-11(16)19-10/h5,8H,2-4,6H2,1H3,(H3,16,17,18,19)
InChIKeyDPEALKQLKVECMD-UHFFFAOYSA-N
MW319.29 g/mol
LogP0.74
Rot. Bonds3

About 1-[2-[[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]morpholin-4-yl]ethanone

1-[2-[[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]morpholin-4-yl]ethanone (PubChem CID 141126361) has the molecular formula C12H16F3N5O2 and a molecular weight of 319.29 g/mol. Its IUPAC name is 1-[2-[[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]morpholin-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]morpholin-4-yl]ethanone
PubChem CID141126361
Molecular FormulaC12H16F3N5O2
Molecular Weight319.29 g/mol
Exact Mass319.13
IUPAC Name1-[2-[[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]morpholin-4-yl]ethanone
SMILESCC(=O)N1CCOC(CNc2nc(N)ncc2C(F)(F)F)C1
InChIInChI=1S/C12H16F3N5O2/c1-7(21)20-2-3-22-8(6-20)4-17-10-9(12(13,14)15)5-18-11(16)19-10/h5,8H,2-4,6H2,1H3,(H3,16,17,18,19)
InChIKeyDPEALKQLKVECMD-UHFFFAOYSA-N
XLogP0.74
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]morpholin-4-yl]ethanone?
The IUPAC name of 1-[2-[[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]morpholin-4-yl]ethanone (CID 141126361) is 1-[2-[[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]morpholin-4-yl]ethanone.
What is the SMILES notation for 1-[2-[[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]morpholin-4-yl]ethanone?
The canonical SMILES for 1-[2-[[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]morpholin-4-yl]ethanone is CC(=O)N1CCOC(CNc2nc(N)ncc2C(F)(F)F)C1.
What is the InChIKey of 1-[2-[[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]morpholin-4-yl]ethanone?
The InChIKey is DPEALKQLKVECMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5O2/c1-7(21)20-2-3-22-8(6-20)4-17-10-9(12(13,14)15)5-18-11(16)19-10/h5,8H,2-4,6H2,1H3,(H3,16,17,18,19).
What are the key properties of 1-[2-[[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]morpholin-4-yl]ethanone?
1-[2-[[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]morpholin-4-yl]ethanone has a molecular weight of 319.29 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]morpholin-4-yl]ethanone is sourced from PubChem (CID 141126361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).