[4-[2-amino-1-ethyl-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-oxoimidazol-4-yl]phenyl] methanesulfonate

C22H20FN5O4S — CID 24986231

IUPAC[4-[2-amino-1-ethyl-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCCN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N
InChIInChI=1S/C22H20FN5O4S/c1-3-28-20(29)22(27-21(28)24,15-4-7-17(8-5-15)32-33(2,30)31)16-6-9-19(23)18(10-16)14-11-25-13-26-12-14/h4-13H,3H2,1-2H3,(H2,24,27)
InChIKeyHGZSRQMVOVDDHI-UHFFFAOYSA-N
MW469.50 g/mol
LogP2.04
Rot. Bonds6

About [4-[2-amino-1-ethyl-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-oxoimidazol-4-yl]phenyl] methanesulfonate

[4-[2-amino-1-ethyl-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-oxoimidazol-4-yl]phenyl] methanesulfonate (PubChem CID 24986231) has the molecular formula C22H20FN5O4S and a molecular weight of 469.50 g/mol. Its IUPAC name is [4-[2-amino-1-ethyl-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-oxoimidazol-4-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2-amino-1-ethyl-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-oxoimidazol-4-yl]phenyl] methanesulfonate
PubChem CID24986231
Molecular FormulaC22H20FN5O4S
Molecular Weight469.50 g/mol
Exact Mass469.12
IUPAC Name[4-[2-amino-1-ethyl-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCCN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N
InChIInChI=1S/C22H20FN5O4S/c1-3-28-20(29)22(27-21(28)24,15-4-7-17(8-5-15)32-33(2,30)31)16-6-9-19(23)18(10-16)14-11-25-13-26-12-14/h4-13H,3H2,1-2H3,(H2,24,27)
InChIKeyHGZSRQMVOVDDHI-UHFFFAOYSA-N
XLogP2.04
TPSA127.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(5r)-2-Amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-4h-imidazol-4-one
CID 11539562
2-amino-4-(4-fluoro-3-(pyrimidin-5-yl)phenyl)-4-(4-methoxy-3-methylphenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 11517020
2-amino-4-(4-methoxy-3-methylphenyl)-1-methyl-4-(3-(pyrimidin-5-yl)phenyl)-1H-imidazol-5(4H)-one
CID 11668187
2-Amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one
CID 45488120
2-amino-4-(3-fluoro-5-(pyrimidin-5-yl)phenyl)-1-methyl-4-(4-(trifluoromethoxy)phenyl)-1H-imidazol-5(4H)-one
CID 45488107
2-Amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-(4-methoxyphenyl)-3-methylimidazol-4-one
CID 53325758
(S)-2-amino-4-(4-fluoro-3-(pyrimidin-5-yl)phenyl)-1-methyl-4-(4-(trifluoromethoxy)phenyl)-1H-imidazol-5(4H)-one
CID 45488106
2-Amino-5-(4-methoxyphenyl)-3-(oxan-4-yl)-5-pyrimidin-5-ylimidazol-4-one
CID 117600121
2-Amino-5-[4-(difluoromethoxy)phenyl]-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one
CID 138468766
US11142505, Fah-65
CID 160617790
2-amino-4-(2-fluoro-3-(pyrimidin-5-yl)phenyl)-1-methyl-4-(4-(trifluoromethoxy)phenyl)-1H-imidazol-5(4H)-one
CID 45488110
(5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one
CID 11689592

Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-1-ethyl-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The IUPAC name of [4-[2-amino-1-ethyl-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-oxoimidazol-4-yl]phenyl] methanesulfonate (CID 24986231) is [4-[2-amino-1-ethyl-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-oxoimidazol-4-yl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2-amino-1-ethyl-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2-amino-1-ethyl-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-oxoimidazol-4-yl]phenyl] methanesulfonate is CCN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N.
What is the InChIKey of [4-[2-amino-1-ethyl-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The InChIKey is HGZSRQMVOVDDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O4S/c1-3-28-20(29)22(27-21(28)24,15-4-7-17(8-5-15)32-33(2,30)31)16-6-9-19(23)18(10-16)14-11-25-13-26-12-14/h4-13H,3H2,1-2H3,(H2,24,27).
What are the key properties of [4-[2-amino-1-ethyl-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
[4-[2-amino-1-ethyl-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-oxoimidazol-4-yl]phenyl] methanesulfonate has a molecular weight of 469.50 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-1-ethyl-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-5-oxoimidazol-4-yl]phenyl] methanesulfonate is sourced from PubChem (CID 24986231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).