5-(propylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one

C10H14F3N3O — CID 114206257

IUPAC5-(propylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
SMILESCCCNCc1cnc(CC(F)(F)F)[nH]c1=O
InChIInChI=1S/C10H14F3N3O/c1-2-3-14-5-7-6-15-8(16-9(7)17)4-10(11,12)13/h6,14H,2-5H2,1H3,(H,15,16,17)
InChIKeyXYPFXIKZEGHXOW-UHFFFAOYSA-N
MW249.24 g/mol
LogP1.37
Rot. Bonds5

About 5-(propylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one

5-(propylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one (PubChem CID 114206257) has the molecular formula C10H14F3N3O and a molecular weight of 249.24 g/mol. Its IUPAC name is 5-(propylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(propylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
PubChem CID114206257
Molecular FormulaC10H14F3N3O
Molecular Weight249.24 g/mol
Exact Mass249.11
IUPAC Name5-(propylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
SMILESCCCNCc1cnc(CC(F)(F)F)[nH]c1=O
InChIInChI=1S/C10H14F3N3O/c1-2-3-14-5-7-6-15-8(16-9(7)17)4-10(11,12)13/h6,14H,2-5H2,1H3,(H,15,16,17)
InChIKeyXYPFXIKZEGHXOW-UHFFFAOYSA-N
XLogP1.37
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(Aminomethyl)-2-methyl-4(3H)-pyrimidinone
CID 12694600
5-methyl-2-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
CID 21668104
2-(Fluoromethyl)-5-methylpyrimidin-4(3H)-one
CID 22947838
2-Methyl-5-(trifluoromethyl)pyrimidin-4-ol
CID 54003329
2-Tert-butyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 70787534
5-(aminomethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103151251
5-(aminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103151252
5-(aminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 104189956
5-(aminomethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 104189962
2-[2-(2,2-difluoroethoxy)ethyl]-5-(ethylaminomethyl)-1H-pyrimidin-6-one
CID 114206255
5-(propylaminomethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 114206280
5-[(propan-2-ylamino)methyl]-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 114206307

Frequently Asked Questions

What is the IUPAC name of 5-(propylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(propylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one (CID 114206257) is 5-(propylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(propylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(propylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one is CCCNCc1cnc(CC(F)(F)F)[nH]c1=O.
What is the InChIKey of 5-(propylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The InChIKey is XYPFXIKZEGHXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O/c1-2-3-14-5-7-6-15-8(16-9(7)17)4-10(11,12)13/h6,14H,2-5H2,1H3,(H,15,16,17).
What are the key properties of 5-(propylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
5-(propylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one has a molecular weight of 249.24 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114206257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).