1-[2-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone

C17H17F3N4O — CID 110253031

IUPAC1-[2-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCCC1c1nc(N)ncc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17F3N4O/c1-10(25)24-8-2-3-14(24)15-13(9-22-16(21)23-15)11-4-6-12(7-5-11)17(18,19)20/h4-7,9,14H,2-3,8H2,1H3,(H2,21,22,23)
InChIKeyOWXGNSKYIJQPMX-UHFFFAOYSA-N
MW350.34 g/mol
LogP3.43
Rot. Bonds2

About 1-[2-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone

1-[2-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone (PubChem CID 110253031) has the molecular formula C17H17F3N4O and a molecular weight of 350.34 g/mol. Its IUPAC name is 1-[2-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
PubChem CID110253031
Molecular FormulaC17H17F3N4O
Molecular Weight350.34 g/mol
Exact Mass350.14
IUPAC Name1-[2-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCCC1c1nc(N)ncc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17F3N4O/c1-10(25)24-8-2-3-14(24)15-13(9-22-16(21)23-15)11-4-6-12(7-5-11)17(18,19)20/h4-7,9,14H,2-3,8H2,1H3,(H2,21,22,23)
InChIKeyOWXGNSKYIJQPMX-UHFFFAOYSA-N
XLogP3.43
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[2-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone (CID 110253031) is 1-[2-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[2-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCCC1c1nc(N)ncc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[2-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is OWXGNSKYIJQPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O/c1-10(25)24-8-2-3-14(24)15-13(9-22-16(21)23-15)11-4-6-12(7-5-11)17(18,19)20/h4-7,9,14H,2-3,8H2,1H3,(H2,21,22,23).
What are the key properties of 1-[2-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
1-[2-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 350.34 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110253031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).