2,4-dimethyl-5-[1-(5,5,5-trifluoropentylamino)ethyl]-1H-pyrimidin-6-one

C13H20F3N3O — CID 136952774

IUPAC2,4-dimethyl-5-[1-(5,5,5-trifluoropentylamino)ethyl]-1H-pyrimidin-6-one
SMILESCc1nc(C)c(C(C)NCCCCC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C13H20F3N3O/c1-8(17-7-5-4-6-13(14,15)16)11-9(2)18-10(3)19-12(11)20/h8,17H,4-7H2,1-3H3,(H,18,19,20)
InChIKeyMXBUUHAUQXQUBL-UHFFFAOYSA-N
MW291.32 g/mol
LogP2.77
Rot. Bonds6

About 2,4-dimethyl-5-[1-(5,5,5-trifluoropentylamino)ethyl]-1H-pyrimidin-6-one

2,4-dimethyl-5-[1-(5,5,5-trifluoropentylamino)ethyl]-1H-pyrimidin-6-one (PubChem CID 136952774) has the molecular formula C13H20F3N3O and a molecular weight of 291.32 g/mol. Its IUPAC name is 2,4-dimethyl-5-[1-(5,5,5-trifluoropentylamino)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-dimethyl-5-[1-(5,5,5-trifluoropentylamino)ethyl]-1H-pyrimidin-6-one
PubChem CID136952774
Molecular FormulaC13H20F3N3O
Molecular Weight291.32 g/mol
Exact Mass291.16
IUPAC Name2,4-dimethyl-5-[1-(5,5,5-trifluoropentylamino)ethyl]-1H-pyrimidin-6-one
SMILESCc1nc(C)c(C(C)NCCCCC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C13H20F3N3O/c1-8(17-7-5-4-6-13(14,15)16)11-9(2)18-10(3)19-12(11)20/h8,17H,4-7H2,1-3H3,(H,18,19,20)
InChIKeyMXBUUHAUQXQUBL-UHFFFAOYSA-N
XLogP2.77
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,4-dimethyl-5-[1-(5,5,5-trifluoropentylamino)ethyl]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 135931992
2-methyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 135671154
2-(Trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(1H)-one
CID 136145843
2,4-dimethyl-5-[1-(3,3,3-trifluoropropylamino)ethyl]-1H-pyrimidin-6-one
CID 136043593
5-ethyl-4-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136055376
2,4-dimethyl-5-[1-(2,2,2-trifluoroethylamino)ethyl]-1H-pyrimidin-6-one
CID 136091214
2,4-dimethyl-5-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]-1H-pyrimidin-6-one
CID 136148420
2-(2-aminopropyl)-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136197488
2-(2-aminobutyl)-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136197490
5-ethyl-4-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288756
2,4-dimethyl-5-[1-(2,2,2-trifluoroethoxyamino)ethyl]-1H-pyrimidin-6-one
CID 136328433
5-(3-aminopropyl)-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136671940

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[1-(5,5,5-trifluoropentylamino)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2,4-dimethyl-5-[1-(5,5,5-trifluoropentylamino)ethyl]-1H-pyrimidin-6-one (CID 136952774) is 2,4-dimethyl-5-[1-(5,5,5-trifluoropentylamino)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-dimethyl-5-[1-(5,5,5-trifluoropentylamino)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-dimethyl-5-[1-(5,5,5-trifluoropentylamino)ethyl]-1H-pyrimidin-6-one is Cc1nc(C)c(C(C)NCCCCC(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 2,4-dimethyl-5-[1-(5,5,5-trifluoropentylamino)ethyl]-1H-pyrimidin-6-one?
The InChIKey is MXBUUHAUQXQUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O/c1-8(17-7-5-4-6-13(14,15)16)11-9(2)18-10(3)19-12(11)20/h8,17H,4-7H2,1-3H3,(H,18,19,20).
What are the key properties of 2,4-dimethyl-5-[1-(5,5,5-trifluoropentylamino)ethyl]-1H-pyrimidin-6-one?
2,4-dimethyl-5-[1-(5,5,5-trifluoropentylamino)ethyl]-1H-pyrimidin-6-one has a molecular weight of 291.32 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[1-(5,5,5-trifluoropentylamino)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136952774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).