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

C12H18F3N3O — CID 136952773

IUPAC2,4-dimethyl-5-[1-(4,4,4-trifluorobutylamino)ethyl]-1H-pyrimidin-6-one
SMILESCc1nc(C)c(C(C)NCCCC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C12H18F3N3O/c1-7(16-6-4-5-12(13,14)15)10-8(2)17-9(3)18-11(10)19/h7,16H,4-6H2,1-3H3,(H,17,18,19)
InChIKeyYKEXIWFJDRLGEW-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.38
Rot. Bonds5

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

2,4-dimethyl-5-[1-(4,4,4-trifluorobutylamino)ethyl]-1H-pyrimidin-6-one (PubChem CID 136952773) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is 2,4-dimethyl-5-[1-(4,4,4-trifluorobutylamino)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-dimethyl-5-[1-(4,4,4-trifluorobutylamino)ethyl]-1H-pyrimidin-6-one
PubChem CID136952773
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC Name2,4-dimethyl-5-[1-(4,4,4-trifluorobutylamino)ethyl]-1H-pyrimidin-6-one
SMILESCc1nc(C)c(C(C)NCCCC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C12H18F3N3O/c1-7(16-6-4-5-12(13,14)15)10-8(2)17-9(3)18-11(10)19/h7,16H,4-6H2,1-3H3,(H,17,18,19)
InChIKeyYKEXIWFJDRLGEW-UHFFFAOYSA-N
XLogP2.38
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.38
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-5,6,7,8-tetrahydropyrido[4,3-D]pyrimidin-4(3H)-one
CID 135578164
2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido(4,5-d)azepin-4-one dihydrochloride
CID 154857238
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 135931992
4,4,4-Trifluoro-N-[2-(6-hydroxy-2-methylpyrimidin-4-YL)ethyl]butanamide
CID 136662312
2-(Trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-D]pyrimidin-4-OL
CID 135610100
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
4-ethyl-2-methyl-5-(trifluoromethyl)-1H-pyrimidin-6-one
CID 141520865
3-Cyclopropyl-2-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 83671003
6-Methyl-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861536
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

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[1-(4,4,4-trifluorobutylamino)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2,4-dimethyl-5-[1-(4,4,4-trifluorobutylamino)ethyl]-1H-pyrimidin-6-one (CID 136952773) is 2,4-dimethyl-5-[1-(4,4,4-trifluorobutylamino)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-dimethyl-5-[1-(4,4,4-trifluorobutylamino)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-dimethyl-5-[1-(4,4,4-trifluorobutylamino)ethyl]-1H-pyrimidin-6-one is Cc1nc(C)c(C(C)NCCCC(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 2,4-dimethyl-5-[1-(4,4,4-trifluorobutylamino)ethyl]-1H-pyrimidin-6-one?
The InChIKey is YKEXIWFJDRLGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-7(16-6-4-5-12(13,14)15)10-8(2)17-9(3)18-11(10)19/h7,16H,4-6H2,1-3H3,(H,17,18,19).
What are the key properties of 2,4-dimethyl-5-[1-(4,4,4-trifluorobutylamino)ethyl]-1H-pyrimidin-6-one?
2,4-dimethyl-5-[1-(4,4,4-trifluorobutylamino)ethyl]-1H-pyrimidin-6-one has a molecular weight of 277.29 g/mol, XLogP of 2.38, 5 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-(4,4,4-trifluorobutylamino)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136952773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).