2-methyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one

C10H14F3N3O — CID 137015545

IUPAC2-methyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
SMILESCc1nc(NCCCCC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C10H14F3N3O/c1-7-15-8(6-9(17)16-7)14-5-3-2-4-10(11,12)13/h6H,2-5H2,1H3,(H2,14,15,16,17)
InChIKeyNDEDEDUXACMYKQ-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.22
Rot. Bonds5

About 2-methyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one

2-methyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one (PubChem CID 137015545) has the molecular formula C10H14F3N3O and a molecular weight of 249.24 g/mol. Its IUPAC name is 2-methyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
PubChem CID137015545
Molecular FormulaC10H14F3N3O
Molecular Weight249.24 g/mol
Exact Mass249.11
IUPAC Name2-methyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
SMILESCc1nc(NCCCCC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C10H14F3N3O/c1-7-15-8(6-9(17)16-7)14-5-3-2-4-10(11,12)13/h6H,2-5H2,1H3,(H2,14,15,16,17)
InChIKeyNDEDEDUXACMYKQ-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
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

2-methyl-4-(pentylamino)-1H-pyrimidin-6-one
CID 136955955
4-(hexylamino)-2-methyl-1H-pyrimidin-6-one
CID 136956727
2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136842336
2-methyl-4-(5-methylhexylamino)-1H-pyrimidin-6-one
CID 136957022
4-(3-hydroxypropylamino)-2-methyl-1H-pyrimidin-6-one
CID 136956028
4-(2-cyclopropylethylamino)-2-methyl-1H-pyrimidin-6-one
CID 136956867
4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
CID 136957057
2-methyl-4-(3-propoxypropylamino)-1H-pyrimidin-6-one
CID 136957026
2-methyl-4-(3-pyrrolidin-1-ylpropylamino)-1H-pyrimidin-6-one
CID 136956622
2-methyl-4-[3-[methyl(propan-2-yl)amino]propylamino]-1H-pyrimidin-6-one
CID 137000544
3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958373
N-[2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]acetamide
CID 136956102

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one (CID 137015545) is 2-methyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one is Cc1nc(NCCCCC(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one?
The InChIKey is NDEDEDUXACMYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O/c1-7-15-8(6-9(17)16-7)14-5-3-2-4-10(11,12)13/h6H,2-5H2,1H3,(H2,14,15,16,17).
What are the key properties of 2-methyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one?
2-methyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one has a molecular weight of 249.24 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 137015545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).