3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3-ethenylphenyl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclobutyl-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one

C62H65BrF3N11O5S — CID 158224795

IUPAC3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3-ethenylphenyl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclobutyl-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one
SMILESC=Cc1cccc(-c2cccc(C3(C)N=C(N)N(CC4CCN(C(C)=O)CC4)C3=O)c2)c1.CN1C(=O)C(c2cccc(-c3cncc(Br)c3)c2)(C2CCC2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3cccc(OC(F)(F)F)c3)cs2)N=C1N
InChIInChI=1S/C26H30N4O2.C19H19BrN4O.C17H16F3N3O2S/c1-4-19-7-5-8-21(15-19)22-9-6-10-23(16-22)26(3)24(32)30(25(27)28-26)17-20-11-13-29(14-12-20)18(2)31;1-24-17(25)19(23-18(24)21,14-5-3-6-14)15-7-2-4-12(8-15)13-9-16(20)11-22-10-13;1-16(8-14(24)23(2)15(21)22-16)13-7-11(9-26-13)10-4-3-5-12(6-10)25-17(18,19)20/h4-10,15-16,20H,1,11-14,17H2,2-3H3,(H2,27,28);2,4,7-11,14H,3,5-6H2,1H3,(H2,21,23);3-7,9H,8H2,1-2H3,(H2,21,22)/t;;16-/m..0/s1
InChIKeyGDQZLFSALKRWKI-MDVHDPGASA-N
MW1213.24 g/mol
LogP10.63
Rot. Bonds11

About 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3-ethenylphenyl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclobutyl-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one

3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3-ethenylphenyl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclobutyl-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one (PubChem CID 158224795) has the molecular formula C62H65BrF3N11O5S and a molecular weight of 1213.24 g/mol. Its IUPAC name is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3-ethenylphenyl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclobutyl-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3-ethenylphenyl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclobutyl-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one
PubChem CID158224795
Molecular FormulaC62H65BrF3N11O5S
Molecular Weight1213.24 g/mol
Exact Mass1211.40
IUPAC Name3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3-ethenylphenyl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclobutyl-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one
SMILESC=Cc1cccc(-c2cccc(C3(C)N=C(N)N(CC4CCN(C(C)=O)CC4)C3=O)c2)c1.CN1C(=O)C(c2cccc(-c3cncc(Br)c3)c2)(C2CCC2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3cccc(OC(F)(F)F)c3)cs2)N=C1N
InChIInChI=1S/C26H30N4O2.C19H19BrN4O.C17H16F3N3O2S/c1-4-19-7-5-8-21(15-19)22-9-6-10-23(16-22)26(3)24(32)30(25(27)28-26)17-20-11-13-29(14-12-20)18(2)31;1-24-17(25)19(23-18(24)21,14-5-3-6-14)15-7-2-4-12(8-15)13-9-16(20)11-22-10-13;1-16(8-14(24)23(2)15(21)22-16)13-7-11(9-26-13)10-4-3-5-12(6-10)25-17(18,19)20/h4-10,15-16,20H,1,11-14,17H2,2-3H3,(H2,27,28);2,4,7-11,14H,3,5-6H2,1H3,(H2,21,23);3-7,9H,8H2,1-2H3,(H2,21,22)/t;;16-/m..0/s1
InChIKeyGDQZLFSALKRWKI-MDVHDPGASA-N
XLogP10.63
TPSA218.50 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.24
LogP ≤ 510.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3-ethenylphenyl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclobutyl-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3-ethenylphenyl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclobutyl-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one?
The IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3-ethenylphenyl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclobutyl-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one (CID 158224795) is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3-ethenylphenyl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclobutyl-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3-ethenylphenyl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclobutyl-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one?
The canonical SMILES for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3-ethenylphenyl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclobutyl-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one is C=Cc1cccc(-c2cccc(C3(C)N=C(N)N(CC4CCN(C(C)=O)CC4)C3=O)c2)c1.CN1C(=O)C(c2cccc(-c3cncc(Br)c3)c2)(C2CCC2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3cccc(OC(F)(F)F)c3)cs2)N=C1N.
What is the InChIKey of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3-ethenylphenyl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclobutyl-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one?
The InChIKey is GDQZLFSALKRWKI-MDVHDPGASA-N. The full InChI is InChI=1S/C26H30N4O2.C19H19BrN4O.C17H16F3N3O2S/c1-4-19-7-5-8-21(15-19)22-9-6-10-23(16-22)26(3)24(32)30(25(27)28-26)17-20-11-13-29(14-12-20)18(2)31;1-24-17(25)19(23-18(24)21,14-5-3-6-14)15-7-2-4-12(8-15)13-9-16(20)11-22-10-13;1-16(8-14(24)23(2)15(21)22-16)13-7-11(9-26-13)10-4-3-5-12(6-10)25-17(18,19)20/h4-10,15-16,20H,1,11-14,17H2,2-3H3,(H2,27,28);2,4,7-11,14H,3,5-6H2,1H3,(H2,21,23);3-7,9H,8H2,1-2H3,(H2,21,22)/t;;16-/m..0/s1.
What are the key properties of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3-ethenylphenyl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclobutyl-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one?
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3-ethenylphenyl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclobutyl-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one has a molecular weight of 1213.24 g/mol, XLogP of 10.63, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3-ethenylphenyl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclobutyl-3-methylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 158224795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).