(2R)-1-(azetidin-1-yl)-2-[[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]propan-1-one

C13H18F3N5O — CID 178126475

IUPAC(2R)-1-(azetidin-1-yl)-2-[[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]propan-1-one
SMILESC[C@@H](Nc1cc(N(C)CC(F)(F)F)ncn1)C(=O)N1CCC1
InChIInChI=1S/C13H18F3N5O/c1-9(12(22)21-4-3-5-21)19-10-6-11(18-8-17-10)20(2)7-13(14,15)16/h6,8-9H,3-5,7H2,1-2H3,(H,17,18,19)/t9-/m1/s1
InChIKeyXQKWNEKWYMDBNJ-SECBINFHSA-N
MW317.32 g/mol
LogP1.51
Rot. Bonds5

About (2R)-1-(azetidin-1-yl)-2-[[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]propan-1-one

(2R)-1-(azetidin-1-yl)-2-[[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]propan-1-one (PubChem CID 178126475) has the molecular formula C13H18F3N5O and a molecular weight of 317.32 g/mol. Its IUPAC name is (2R)-1-(azetidin-1-yl)-2-[[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(azetidin-1-yl)-2-[[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]propan-1-one
PubChem CID178126475
Molecular FormulaC13H18F3N5O
Molecular Weight317.32 g/mol
Exact Mass317.15
IUPAC Name(2R)-1-(azetidin-1-yl)-2-[[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]propan-1-one
SMILESC[C@@H](Nc1cc(N(C)CC(F)(F)F)ncn1)C(=O)N1CCC1
InChIInChI=1S/C13H18F3N5O/c1-9(12(22)21-4-3-5-21)19-10-6-11(18-8-17-10)20(2)7-13(14,15)16/h6,8-9H,3-5,7H2,1-2H3,(H,17,18,19)/t9-/m1/s1
InChIKeyXQKWNEKWYMDBNJ-SECBINFHSA-N
XLogP1.51
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azetidin-1-yl)-2-[[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]propan-1-one?
The IUPAC name of (2R)-1-(azetidin-1-yl)-2-[[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]propan-1-one (CID 178126475) is (2R)-1-(azetidin-1-yl)-2-[[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]propan-1-one.
What is the SMILES notation for (2R)-1-(azetidin-1-yl)-2-[[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]propan-1-one?
The canonical SMILES for (2R)-1-(azetidin-1-yl)-2-[[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]propan-1-one is C[C@@H](Nc1cc(N(C)CC(F)(F)F)ncn1)C(=O)N1CCC1.
What is the InChIKey of (2R)-1-(azetidin-1-yl)-2-[[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]propan-1-one?
The InChIKey is XQKWNEKWYMDBNJ-SECBINFHSA-N. The full InChI is InChI=1S/C13H18F3N5O/c1-9(12(22)21-4-3-5-21)19-10-6-11(18-8-17-10)20(2)7-13(14,15)16/h6,8-9H,3-5,7H2,1-2H3,(H,17,18,19)/t9-/m1/s1.
What are the key properties of (2R)-1-(azetidin-1-yl)-2-[[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]propan-1-one?
(2R)-1-(azetidin-1-yl)-2-[[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]propan-1-one has a molecular weight of 317.32 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(azetidin-1-yl)-2-[[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]propan-1-one is sourced from PubChem (CID 178126475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).