2-amino-5-(3,5-difluorophenyl)-5-(3,5-dimethylphenyl)-3-methylimidazol-4-one;1-(3,5-difluorophenyl)-2-(3,5-dimethylphenyl)ethane-1,2-dione;methane;2-methylguanidine;hydrochloride

C37H41ClF4N6O3 — CID 158883416

IUPAC2-amino-5-(3,5-difluorophenyl)-5-(3,5-dimethylphenyl)-3-methylimidazol-4-one;1-(3,5-difluorophenyl)-2-(3,5-dimethylphenyl)ethane-1,2-dione;methane;2-methylguanidine;hydrochloride
SMILESC.CN=C(N)N.Cc1cc(C)cc(C(=O)C(=O)c2cc(F)cc(F)c2)c1.Cc1cc(C)cc(C2(c3cc(F)cc(F)c3)N=C(N)N(C)C2=O)c1.Cl
InChIInChI=1S/C18H17F2N3O.C16H12F2O2.C2H7N3.CH4.ClH/c1-10-4-11(2)6-12(5-10)18(16(24)23(3)17(21)22-18)13-7-14(19)9-15(20)8-13;1-9-3-10(2)5-11(4-9)15(19)16(20)12-6-13(17)8-14(18)7-12;1-5-2(3)4;;/h4-9H,1-3H3,(H2,21,22);3-8H,1-2H3;1H3,(H4,3,4,5);1H4;1H
InChIKeyPGHYHNDOOCZBSZ-UHFFFAOYSA-N
MW729.22 g/mol
LogP6.21
Rot. Bonds5

About 2-amino-5-(3,5-difluorophenyl)-5-(3,5-dimethylphenyl)-3-methylimidazol-4-one;1-(3,5-difluorophenyl)-2-(3,5-dimethylphenyl)ethane-1,2-dione;methane;2-methylguanidine;hydrochloride

2-amino-5-(3,5-difluorophenyl)-5-(3,5-dimethylphenyl)-3-methylimidazol-4-one;1-(3,5-difluorophenyl)-2-(3,5-dimethylphenyl)ethane-1,2-dione;methane;2-methylguanidine;hydrochloride (PubChem CID 158883416) has the molecular formula C37H41ClF4N6O3 and a molecular weight of 729.22 g/mol. Its IUPAC name is 2-amino-5-(3,5-difluorophenyl)-5-(3,5-dimethylphenyl)-3-methylimidazol-4-one;1-(3,5-difluorophenyl)-2-(3,5-dimethylphenyl)ethane-1,2-dione;methane;2-methylguanidine;hydrochloride.

Molecular Properties

Compound Name2-amino-5-(3,5-difluorophenyl)-5-(3,5-dimethylphenyl)-3-methylimidazol-4-one;1-(3,5-difluorophenyl)-2-(3,5-dimethylphenyl)ethane-1,2-dione;methane;2-methylguanidine;hydrochloride
PubChem CID158883416
Molecular FormulaC37H41ClF4N6O3
Molecular Weight729.22 g/mol
Exact Mass728.29
IUPAC Name2-amino-5-(3,5-difluorophenyl)-5-(3,5-dimethylphenyl)-3-methylimidazol-4-one;1-(3,5-difluorophenyl)-2-(3,5-dimethylphenyl)ethane-1,2-dione;methane;2-methylguanidine;hydrochloride
SMILESC.CN=C(N)N.Cc1cc(C)cc(C(=O)C(=O)c2cc(F)cc(F)c2)c1.Cc1cc(C)cc(C2(c3cc(F)cc(F)c3)N=C(N)N(C)C2=O)c1.Cl
InChIInChI=1S/C18H17F2N3O.C16H12F2O2.C2H7N3.CH4.ClH/c1-10-4-11(2)6-12(5-10)18(16(24)23(3)17(21)22-18)13-7-14(19)9-15(20)8-13;1-9-3-10(2)5-11(4-9)15(19)16(20)12-6-13(17)8-14(18)7-12;1-5-2(3)4;;/h4-9H,1-3H3,(H2,21,22);3-8H,1-2H3;1H3,(H4,3,4,5);1H4;1H
InChIKeyPGHYHNDOOCZBSZ-UHFFFAOYSA-N
XLogP6.21
TPSA157.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.22
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-(3,5-difluorophenyl)-3-methyl-5-phenylimidazol-4-one;methane
CID 158519344
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2-amino-5-[3-fluoro-5-(2-methyl-3-pyridinyl)phenyl]-3-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]imidazol-4-one
CID 153495952
3-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]benzamide;2,2,2-trifluoroacetic acid
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N-[3-[2-amino-4-(1-ethyl-5-propanoylpyrrol-3-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]butanamide;1-(3-aminophenyl)-2-(1-ethyl-5-propanoylpyrrol-3-yl)ethane-1,2-dione;butanoyl chloride;N-[3-[2-(1-ethyl-5-propanoylpyrrol-3-yl)-2-oxoacetyl]phenyl]butanamide;2-methylguanidine;hydrochloride
CID 158015463
2-amino-5-(4-fluoro-3-phenylphenyl)-3-methyl-5-phenylimidazol-4-one
CID 163906937
(E)-2,3-bis(3,5-dimethylphenyl)but-2-enediamide
CID 174720446
5-(3-chloro-4-methoxyphenyl)-5-(3,5-difluorophenyl)-2,3-dimethylimidazol-4-one
CID 163998791
2-amino-5-[4-fluoro-3-(3-fluoropropyl)phenyl]-5-(4-hydroxyphenyl)-3-methylimidazol-4-one
CID 70867259
(5S)-2-amino-5-[3-(2,5-difluorophenyl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one
CID 46830239
N-(4-aminophenyl)-3-fluoro-5-methylbenzamide
CID 113265229
3-[(4R)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3,5-difluorophenyl)-5-(3,5-dimethylphenyl)-3-methylimidazol-4-one;1-(3,5-difluorophenyl)-2-(3,5-dimethylphenyl)ethane-1,2-dione;methane;2-methylguanidine;hydrochloride?
The IUPAC name of 2-amino-5-(3,5-difluorophenyl)-5-(3,5-dimethylphenyl)-3-methylimidazol-4-one;1-(3,5-difluorophenyl)-2-(3,5-dimethylphenyl)ethane-1,2-dione;methane;2-methylguanidine;hydrochloride (CID 158883416) is 2-amino-5-(3,5-difluorophenyl)-5-(3,5-dimethylphenyl)-3-methylimidazol-4-one;1-(3,5-difluorophenyl)-2-(3,5-dimethylphenyl)ethane-1,2-dione;methane;2-methylguanidine;hydrochloride.
What is the SMILES notation for 2-amino-5-(3,5-difluorophenyl)-5-(3,5-dimethylphenyl)-3-methylimidazol-4-one;1-(3,5-difluorophenyl)-2-(3,5-dimethylphenyl)ethane-1,2-dione;methane;2-methylguanidine;hydrochloride?
The canonical SMILES for 2-amino-5-(3,5-difluorophenyl)-5-(3,5-dimethylphenyl)-3-methylimidazol-4-one;1-(3,5-difluorophenyl)-2-(3,5-dimethylphenyl)ethane-1,2-dione;methane;2-methylguanidine;hydrochloride is C.CN=C(N)N.Cc1cc(C)cc(C(=O)C(=O)c2cc(F)cc(F)c2)c1.Cc1cc(C)cc(C2(c3cc(F)cc(F)c3)N=C(N)N(C)C2=O)c1.Cl.
What is the InChIKey of 2-amino-5-(3,5-difluorophenyl)-5-(3,5-dimethylphenyl)-3-methylimidazol-4-one;1-(3,5-difluorophenyl)-2-(3,5-dimethylphenyl)ethane-1,2-dione;methane;2-methylguanidine;hydrochloride?
The InChIKey is PGHYHNDOOCZBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O.C16H12F2O2.C2H7N3.CH4.ClH/c1-10-4-11(2)6-12(5-10)18(16(24)23(3)17(21)22-18)13-7-14(19)9-15(20)8-13;1-9-3-10(2)5-11(4-9)15(19)16(20)12-6-13(17)8-14(18)7-12;1-5-2(3)4;;/h4-9H,1-3H3,(H2,21,22);3-8H,1-2H3;1H3,(H4,3,4,5);1H4;1H.
What are the key properties of 2-amino-5-(3,5-difluorophenyl)-5-(3,5-dimethylphenyl)-3-methylimidazol-4-one;1-(3,5-difluorophenyl)-2-(3,5-dimethylphenyl)ethane-1,2-dione;methane;2-methylguanidine;hydrochloride?
2-amino-5-(3,5-difluorophenyl)-5-(3,5-dimethylphenyl)-3-methylimidazol-4-one;1-(3,5-difluorophenyl)-2-(3,5-dimethylphenyl)ethane-1,2-dione;methane;2-methylguanidine;hydrochloride has a molecular weight of 729.22 g/mol, XLogP of 6.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3,5-difluorophenyl)-5-(3,5-dimethylphenyl)-3-methylimidazol-4-one;1-(3,5-difluorophenyl)-2-(3,5-dimethylphenyl)ethane-1,2-dione;methane;2-methylguanidine;hydrochloride is sourced from PubChem (CID 158883416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).