2-amino-6-[2-fluoro-5-(oxetan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one

C17H23FN4O2 — CID 66727533

IUPAC2-amino-6-[2-fluoro-5-(oxetan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILESCN1C(=O)C(C)(C)C(C)(c2cc(NC3COC3)ccc2F)N=C1N
InChIInChI=1S/C17H23FN4O2/c1-16(2)14(23)22(4)15(19)21-17(16,3)12-7-10(5-6-13(12)18)20-11-8-24-9-11/h5-7,11,20H,8-9H2,1-4H3,(H2,19,21)
InChIKeyMELDHEWQLRUEMK-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.66
Rot. Bonds3

About 2-amino-6-[2-fluoro-5-(oxetan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one

2-amino-6-[2-fluoro-5-(oxetan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one (PubChem CID 66727533) has the molecular formula C17H23FN4O2 and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-amino-6-[2-fluoro-5-(oxetan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-[2-fluoro-5-(oxetan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
PubChem CID66727533
Molecular FormulaC17H23FN4O2
Molecular Weight334.40 g/mol
Exact Mass334.18
IUPAC Name2-amino-6-[2-fluoro-5-(oxetan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILESCN1C(=O)C(C)(C)C(C)(c2cc(NC3COC3)ccc2F)N=C1N
InChIInChI=1S/C17H23FN4O2/c1-16(2)14(23)22(4)15(19)21-17(16,3)12-7-10(5-6-13(12)18)20-11-8-24-9-11/h5-7,11,20H,8-9H2,1-4H3,(H2,19,21)
InChIKeyMELDHEWQLRUEMK-UHFFFAOYSA-N
XLogP1.66
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(6S)-2-amino-6-[2-fluoro-5-[(2-methylpyrazol-3-yl)amino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 57497053
(6S)-2-amino-6-[5-[(1-benzylpiperidin-3-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 57497064
(6S)-2-amino-6-[5-[1-(2,2-difluorocyclopropyl)ethylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 66747626
(6S)-2-amino-6-[2-fluoro-5-(3-fluoroanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 57497057
2-amino-6-[5-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 66727648
(6S)-2-amino-6-[5-(2,4-difluoroanilino)-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 57497039
2-amino-6-[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 66727628
(6S)-2-amino-6-[2-fluoro-5-[(6-methyl-3-pyridinyl)amino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 57497028
N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-2-cyclobutylacetamide
CID 66727509
(6S)-2-amino-6-[2-fluoro-5-[[(1R,2R)-2-phenylcyclopropyl]methylamino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 57497076
2-amino-6-[2-fluoro-5-[(1-methylpyrazol-3-yl)methylamino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 76543670
2-amino-6-[2-fluoro-5-[(2-methyl-1,3-oxazol-4-yl)methylamino]phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 66727386

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-fluoro-5-(oxetan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The IUPAC name of 2-amino-6-[2-fluoro-5-(oxetan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one (CID 66727533) is 2-amino-6-[2-fluoro-5-(oxetan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one.
What is the SMILES notation for 2-amino-6-[2-fluoro-5-(oxetan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The canonical SMILES for 2-amino-6-[2-fluoro-5-(oxetan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one is CN1C(=O)C(C)(C)C(C)(c2cc(NC3COC3)ccc2F)N=C1N.
What is the InChIKey of 2-amino-6-[2-fluoro-5-(oxetan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The InChIKey is MELDHEWQLRUEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O2/c1-16(2)14(23)22(4)15(19)21-17(16,3)12-7-10(5-6-13(12)18)20-11-8-24-9-11/h5-7,11,20H,8-9H2,1-4H3,(H2,19,21).
What are the key properties of 2-amino-6-[2-fluoro-5-(oxetan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
2-amino-6-[2-fluoro-5-(oxetan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one has a molecular weight of 334.40 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-fluoro-5-(oxetan-3-ylamino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one is sourced from PubChem (CID 66727533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).