1-[3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

C12H16F3N5O — CID 155306340

IUPAC1-[3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESNc1ncc(C(F)(F)F)c(NCCCN2CCCC2=O)n1
InChIInChI=1S/C12H16F3N5O/c13-12(14,15)8-7-18-11(16)19-10(8)17-4-2-6-20-5-1-3-9(20)21/h7H,1-6H2,(H3,16,17,18,19)
InChIKeyPZNHNGDVQGPUGT-UHFFFAOYSA-N
MW303.29 g/mol
LogP1.50
Rot. Bonds5

About 1-[3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 155306340) has the molecular formula C12H16F3N5O and a molecular weight of 303.29 g/mol. Its IUPAC name is 1-[3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
PubChem CID155306340
Molecular FormulaC12H16F3N5O
Molecular Weight303.29 g/mol
Exact Mass303.13
IUPAC Name1-[3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESNc1ncc(C(F)(F)F)c(NCCCN2CCCC2=O)n1
InChIInChI=1S/C12H16F3N5O/c13-12(14,15)8-7-18-11(16)19-10(8)17-4-2-6-20-5-1-3-9(20)21/h7H,1-6H2,(H3,16,17,18,19)
InChIKeyPZNHNGDVQGPUGT-UHFFFAOYSA-N
XLogP1.50
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 155306340) is 1-[3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is Nc1ncc(C(F)(F)F)c(NCCCN2CCCC2=O)n1.
What is the InChIKey of 1-[3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is PZNHNGDVQGPUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5O/c13-12(14,15)8-7-18-11(16)19-10(8)17-4-2-6-20-5-1-3-9(20)21/h7H,1-6H2,(H3,16,17,18,19).
What are the key properties of 1-[3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 303.29 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 155306340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).