4-(2,2-difluoroethylamino)-2-propan-2-yl-1H-pyrimidin-6-one

C9H13F2N3O — CID 136976580

IUPAC4-(2,2-difluoroethylamino)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCC(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H13F2N3O/c1-5(2)9-13-7(3-8(15)14-9)12-4-6(10)11/h3,5-6H,4H2,1-2H3,(H2,12,13,14,15)
InChIKeyONBZJWYEVNYMOW-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.57
Rot. Bonds4

About 4-(2,2-difluoroethylamino)-2-propan-2-yl-1H-pyrimidin-6-one

4-(2,2-difluoroethylamino)-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136976580) has the molecular formula C9H13F2N3O and a molecular weight of 217.22 g/mol. Its IUPAC name is 4-(2,2-difluoroethylamino)-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,2-difluoroethylamino)-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136976580
Molecular FormulaC9H13F2N3O
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name4-(2,2-difluoroethylamino)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCC(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H13F2N3O/c1-5(2)9-13-7(3-8(15)14-9)12-4-6(10)11/h3,5-6H,4H2,1-2H3,(H2,12,13,14,15)
InChIKeyONBZJWYEVNYMOW-UHFFFAOYSA-N
XLogP1.57
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,3-dimethylbutylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 137016485
4-(2-methoxypropylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136820290
4-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136975670
4-[(2-amino-2-cyclopropylethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136989480
2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]acetamide
CID 136973538
4-(2-methylsulfonylethylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136974229
methyl 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]acetate
CID 136973721
4-(2-cyclopropylethylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136976147
4-[(1-aminocyclobutyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136869173
4-[(1-methylcyclopentyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136975733
4-[2-(2-methylpropoxy)ethylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 137016699
2-propan-2-yl-4-(1,3-thiazol-5-ylmethylamino)-1H-pyrimidin-6-one
CID 136977422

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,2-difluoroethylamino)-2-propan-2-yl-1H-pyrimidin-6-one (CID 136976580) is 4-(2,2-difluoroethylamino)-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,2-difluoroethylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,2-difluoroethylamino)-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(NCC(F)F)cc(=O)[nH]1.
What is the InChIKey of 4-(2,2-difluoroethylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is ONBZJWYEVNYMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O/c1-5(2)9-13-7(3-8(15)14-9)12-4-6(10)11/h3,5-6H,4H2,1-2H3,(H2,12,13,14,15).
What are the key properties of 4-(2,2-difluoroethylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
4-(2,2-difluoroethylamino)-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 217.22 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethylamino)-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136976580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).