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

C12H19F2N3O2 — CID 136852734

IUPAC5-[1-[2-(2,2-difluoroethoxy)ethylamino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(C)c(C(C)NCCOCC(F)F)c(=O)[nH]1
InChIInChI=1S/C12H19F2N3O2/c1-7(15-4-5-19-6-10(13)14)11-8(2)16-9(3)17-12(11)18/h7,10,15H,4-6H2,1-3H3,(H,16,17,18)
InChIKeyYARAXVZKLOXSFP-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.32
Rot. Bonds7

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

5-[1-[2-(2,2-difluoroethoxy)ethylamino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one (PubChem CID 136852734) has the molecular formula C12H19F2N3O2 and a molecular weight of 275.30 g/mol. Its IUPAC name is 5-[1-[2-(2,2-difluoroethoxy)ethylamino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[1-[2-(2,2-difluoroethoxy)ethylamino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
PubChem CID136852734
Molecular FormulaC12H19F2N3O2
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Name5-[1-[2-(2,2-difluoroethoxy)ethylamino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(C)c(C(C)NCCOCC(F)F)c(=O)[nH]1
InChIInChI=1S/C12H19F2N3O2/c1-7(15-4-5-19-6-10(13)14)11-8(2)16-9(3)17-12(11)18/h7,10,15H,4-6H2,1-3H3,(H,16,17,18)
InChIKeyYARAXVZKLOXSFP-UHFFFAOYSA-N
XLogP1.32
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-5-{2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl}pyrimidin-4(3H)-one
CID 136147249
5-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-4-methyl-2-propan-2-yl-1H-pyrimidin-6-one
CID 137295740
2,4-dimethyl-5-[1-(3,3,3-trifluoropropylamino)ethyl]-1H-pyrimidin-6-one
CID 136043593
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
2,4-dimethyl-5-[1-(2,2,2-trifluoroethoxyamino)ethyl]-1H-pyrimidin-6-one
CID 136328433
2,4-dimethyl-5-[1-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-1H-pyrimidin-6-one
CID 136736665
2,4-dimethyl-5-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]-1H-pyrimidin-6-one
CID 136786637
2,4-dimethyl-5-[1-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]-1H-pyrimidin-6-one
CID 136790760
2,4-dimethyl-5-[1-(2,2,3,3-tetrafluoropropylamino)ethyl]-1H-pyrimidin-6-one
CID 136819380
2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136842551
5-[1-[(2,2-difluoro-3-hydroxypropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136849691

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(2,2-difluoroethoxy)ethylamino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[1-[2-(2,2-difluoroethoxy)ethylamino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one (CID 136852734) is 5-[1-[2-(2,2-difluoroethoxy)ethylamino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[1-[2-(2,2-difluoroethoxy)ethylamino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[1-[2-(2,2-difluoroethoxy)ethylamino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one is Cc1nc(C)c(C(C)NCCOCC(F)F)c(=O)[nH]1.
What is the InChIKey of 5-[1-[2-(2,2-difluoroethoxy)ethylamino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The InChIKey is YARAXVZKLOXSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3O2/c1-7(15-4-5-19-6-10(13)14)11-8(2)16-9(3)17-12(11)18/h7,10,15H,4-6H2,1-3H3,(H,16,17,18).
What are the key properties of 5-[1-[2-(2,2-difluoroethoxy)ethylamino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
5-[1-[2-(2,2-difluoroethoxy)ethylamino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one has a molecular weight of 275.30 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(2,2-difluoroethoxy)ethylamino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136852734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).