2-[(2S)-2-aminobutan-2-yl]-4-(difluoromethyl)-1H-pyrimidin-6-one

C9H13F2N3O — CID 136667067

IUPAC2-[(2S)-2-aminobutan-2-yl]-4-(difluoromethyl)-1H-pyrimidin-6-one
SMILESCC[C@](C)(N)c1nc(C(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H13F2N3O/c1-3-9(2,12)8-13-5(7(10)11)4-6(15)14-8/h4,7H,3,12H2,1-2H3,(H,13,14,15)/t9-/m0/s1
InChIKeyGLLLRSAYMJSXOM-VIFPVBQESA-N
MW217.22 g/mol
LogP1.29
Rot. Bonds3

About 2-[(2S)-2-aminobutan-2-yl]-4-(difluoromethyl)-1H-pyrimidin-6-one

2-[(2S)-2-aminobutan-2-yl]-4-(difluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136667067) has the molecular formula C9H13F2N3O and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-[(2S)-2-aminobutan-2-yl]-4-(difluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2S)-2-aminobutan-2-yl]-4-(difluoromethyl)-1H-pyrimidin-6-one
PubChem CID136667067
Molecular FormulaC9H13F2N3O
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name2-[(2S)-2-aminobutan-2-yl]-4-(difluoromethyl)-1H-pyrimidin-6-one
SMILESCC[C@](C)(N)c1nc(C(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H13F2N3O/c1-3-9(2,12)8-13-5(7(10)11)4-6(15)14-8/h4,7H,3,12H2,1-2H3,(H,13,14,15)/t9-/m0/s1
InChIKeyGLLLRSAYMJSXOM-VIFPVBQESA-N
XLogP1.29
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-aminobutan-2-yl]-4-(difluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2S)-2-aminobutan-2-yl]-4-(difluoromethyl)-1H-pyrimidin-6-one (CID 136667067) is 2-[(2S)-2-aminobutan-2-yl]-4-(difluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2S)-2-aminobutan-2-yl]-4-(difluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2S)-2-aminobutan-2-yl]-4-(difluoromethyl)-1H-pyrimidin-6-one is CC[C@](C)(N)c1nc(C(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-[(2S)-2-aminobutan-2-yl]-4-(difluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is GLLLRSAYMJSXOM-VIFPVBQESA-N. The full InChI is InChI=1S/C9H13F2N3O/c1-3-9(2,12)8-13-5(7(10)11)4-6(15)14-8/h4,7H,3,12H2,1-2H3,(H,13,14,15)/t9-/m0/s1.
What are the key properties of 2-[(2S)-2-aminobutan-2-yl]-4-(difluoromethyl)-1H-pyrimidin-6-one?
2-[(2S)-2-aminobutan-2-yl]-4-(difluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 217.22 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-aminobutan-2-yl]-4-(difluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136667067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).