2-amino-2,2-dideuterio-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide

C13H12F3N5O — CID 118222658

IUPAC2-amino-2,2-dideuterio-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide
SMILES[2H]C([2H])(N)C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1
InChIInChI=1S/C13H12F3N5O/c14-13(15,16)11-2-1-8(5-18-11)10-3-9(20-7-21-10)6-19-12(22)4-17/h1-3,5,7H,4,6,17H2,(H,19,22)/i4D2
InChIKeyALDHOKNBQDGLAM-APZFVMQVSA-N
MW313.28 g/mol
LogP1.13
Rot. Bonds4

About 2-amino-2,2-dideuterio-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide

2-amino-2,2-dideuterio-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide (PubChem CID 118222658) has the molecular formula C13H12F3N5O and a molecular weight of 313.28 g/mol. Its IUPAC name is 2-amino-2,2-dideuterio-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-amino-2,2-dideuterio-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide
PubChem CID118222658
Molecular FormulaC13H12F3N5O
Molecular Weight313.28 g/mol
Exact Mass313.11
IUPAC Name2-amino-2,2-dideuterio-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide
SMILES[2H]C([2H])(N)C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1
InChIInChI=1S/C13H12F3N5O/c14-13(15,16)11-2-1-8(5-18-11)10-3-9(20-7-21-10)6-19-12(22)4-17/h1-3,5,7H,4,6,17H2,(H,19,22)/i4D2
InChIKeyALDHOKNBQDGLAM-APZFVMQVSA-N
XLogP1.13
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2,2-dideuterio-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide?
The IUPAC name of 2-amino-2,2-dideuterio-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide (CID 118222658) is 2-amino-2,2-dideuterio-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide.
What is the SMILES notation for 2-amino-2,2-dideuterio-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide?
The canonical SMILES for 2-amino-2,2-dideuterio-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide is [2H]C([2H])(N)C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.
What is the InChIKey of 2-amino-2,2-dideuterio-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide?
The InChIKey is ALDHOKNBQDGLAM-APZFVMQVSA-N. The full InChI is InChI=1S/C13H12F3N5O/c14-13(15,16)11-2-1-8(5-18-11)10-3-9(20-7-21-10)6-19-12(22)4-17/h1-3,5,7H,4,6,17H2,(H,19,22)/i4D2.
What are the key properties of 2-amino-2,2-dideuterio-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide?
2-amino-2,2-dideuterio-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide has a molecular weight of 313.28 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2,2-dideuterio-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide is sourced from PubChem (CID 118222658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).