2-ethyl-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one

C9H11F4N3O — CID 136819414

IUPAC2-ethyl-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
SMILESCCc1nc(NCC(F)(F)C(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H11F4N3O/c1-2-5-15-6(3-7(17)16-5)14-4-9(12,13)8(10)11/h3,8H,2,4H2,1H3,(H2,14,15,16,17)
InChIKeyONVTXWNPWDBMDJ-UHFFFAOYSA-N
MW253.20 g/mol
LogP1.64
Rot. Bonds5

About 2-ethyl-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one

2-ethyl-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one (PubChem CID 136819414) has the molecular formula C9H11F4N3O and a molecular weight of 253.20 g/mol. Its IUPAC name is 2-ethyl-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
PubChem CID136819414
Molecular FormulaC9H11F4N3O
Molecular Weight253.20 g/mol
Exact Mass253.08
IUPAC Name2-ethyl-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
SMILESCCc1nc(NCC(F)(F)C(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H11F4N3O/c1-2-5-15-6(3-7(17)16-5)14-4-9(12,13)8(10)11/h3,8H,2,4H2,1H3,(H2,14,15,16,17)
InChIKeyONVTXWNPWDBMDJ-UHFFFAOYSA-N
XLogP1.64
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(methylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 135978395
4-(ethylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095578
4-(propylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095842
4-(difluoromethyl)-2-[2-(methylamino)ethyl]-1H-pyrimidin-6-one
CID 136103440
2-[2-(methylamino)ethyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103461
4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-ethyl-1H-pyrimidin-6-one
CID 136728227
4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136728229
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136728236
2-methyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786687
2-cyclopropyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786691
2-propan-2-yl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786694
4-(propylamino)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136802783

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one (CID 136819414) is 2-ethyl-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one is CCc1nc(NCC(F)(F)C(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-ethyl-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one?
The InChIKey is ONVTXWNPWDBMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F4N3O/c1-2-5-15-6(3-7(17)16-5)14-4-9(12,13)8(10)11/h3,8H,2,4H2,1H3,(H2,14,15,16,17).
What are the key properties of 2-ethyl-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one?
2-ethyl-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one has a molecular weight of 253.20 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136819414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).