3-[2-[[5-fluoro-4-[2-(N-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione

C21H22FN7O2S — CID 69331833

IUPAC3-[2-[[5-fluoro-4-[2-(N-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCN(c1ccccc1)c1ncc(-c2nc(NCCN3C(=O)NC(C)(C)C3=O)ncc2F)s1
InChIInChI=1S/C21H22FN7O2S/c1-21(2)17(30)29(19(31)27-21)10-9-23-18-24-11-14(22)16(26-18)15-12-25-20(32-15)28(3)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,27,31)(H,23,24,26)
InChIKeyNEOSAHIUGVNPIT-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.25
Rot. Bonds7

About 3-[2-[[5-fluoro-4-[2-(N-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione

3-[2-[[5-fluoro-4-[2-(N-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 69331833) has the molecular formula C21H22FN7O2S and a molecular weight of 455.52 g/mol. Its IUPAC name is 3-[2-[[5-fluoro-4-[2-(N-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[[5-fluoro-4-[2-(N-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
PubChem CID69331833
Molecular FormulaC21H22FN7O2S
Molecular Weight455.52 g/mol
Exact Mass455.15
IUPAC Name3-[2-[[5-fluoro-4-[2-(N-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCN(c1ccccc1)c1ncc(-c2nc(NCCN3C(=O)NC(C)(C)C3=O)ncc2F)s1
InChIInChI=1S/C21H22FN7O2S/c1-21(2)17(30)29(19(31)27-21)10-9-23-18-24-11-14(22)16(26-18)15-12-25-20(32-15)28(3)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,27,31)(H,23,24,26)
InChIKeyNEOSAHIUGVNPIT-UHFFFAOYSA-N
XLogP3.25
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(4-(4-(4-(2,4-Dimethylthiazol-5-yl)pyrimidin-2-ylamino)phenyl)piperazin-1-yl)ethanone
CID 10024433
1-(4-(4-(4-(4-Methyl-2-(methylamino)thiazol-5-yl)pyrimidin-2-ylamino)phenyl)piperazin-1-yl)ethanone
CID 10320107
1-[4-[3-[[4-[4-Methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 11575426
1-(4-(4-(4-(2-Amino-4-methylthiazol-5-yl)pyrimidin-2-ylamino)phenyl)piperazin-1-yl)ethanone
CID 46830768
(2S)-1-N-[5-[2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 59293648
(2S)-1-N-[4-methyl-5-[2-(1-methylcyclopropyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 59293676
(2S)-1-N-[4-methyl-5-(2-propan-2-ylpyrimidin-4-yl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 59293715
(2S)-1-N-[5-[2-(diethylamino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 59293740
(2S)-1-N-[5-(2-cyclobutylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 59293763
(2S)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 71682651
2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 163368403
2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-phenylacetamide
CID 163368435

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-fluoro-4-[2-(N-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of 3-[2-[[5-fluoro-4-[2-(N-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione (CID 69331833) is 3-[2-[[5-fluoro-4-[2-(N-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-[[5-fluoro-4-[2-(N-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for 3-[2-[[5-fluoro-4-[2-(N-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione is CN(c1ccccc1)c1ncc(-c2nc(NCCN3C(=O)NC(C)(C)C3=O)ncc2F)s1.
What is the InChIKey of 3-[2-[[5-fluoro-4-[2-(N-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is NEOSAHIUGVNPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O2S/c1-21(2)17(30)29(19(31)27-21)10-9-23-18-24-11-14(22)16(26-18)15-12-25-20(32-15)28(3)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,27,31)(H,23,24,26).
What are the key properties of 3-[2-[[5-fluoro-4-[2-(N-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione?
3-[2-[[5-fluoro-4-[2-(N-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 455.52 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-fluoro-4-[2-(N-methylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 69331833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).