(6S)-2-amino-6-[3-(3-bromophenyl)-1-methylpyrazol-5-yl]-3,5,5,6-tetramethylpyrimidin-4-one;(6S)-2-amino-6-[1-(3-bromophenyl)pyrazol-4-yl]-3,5,6-trimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-methylthiophen-2-yl]pyridine-3-carbonitrile;(4S)-2-amino-1-methyl-4-(3-pyridin-3-ylphenyl)-4,5-dihydropyrimidin-6-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-4-fluorobenzamide

C96H96Br2FN23O6S — CID 158582962

IUPAC(6S)-2-amino-6-[3-(3-bromophenyl)-1-methylpyrazol-5-yl]-3,5,5,6-tetramethylpyrimidin-4-one;(6S)-2-amino-6-[1-(3-bromophenyl)pyrazol-4-yl]-3,5,6-trimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-methylthiophen-2-yl]pyridine-3-carbonitrile;(4S)-2-amino-1-methyl-4-(3-pyridin-3-ylphenyl)-4,5-dihydropyrimidin-6-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-4-fluorobenzamide
SMILESCC1C(=O)N(C)C(N)=N[C@]1(C)c1cnn(-c2cccc(Br)c2)c1.CN1C(=O)C(C)(C)[C@@](C)(c2cc(-c3cccc(Br)c3)nn2C)N=C1N.CN1C(=O)C[C@@H](c2cccc(-c3cccnc3)c2)N=C1N.Cc1cc([C@]2(C)CC(=O)N(C)C(N)=N2)sc1-c1cncc(C#N)c1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccc(NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C29H23FN4O2.C18H22BrN5O.C17H17N5OS.C16H18BrN5O.C16H16N4O/c30-24-16-14-21(15-17-24)26(35)32-25-13-7-8-20(18-25)19-34-27(36)29(33-28(34)31,22-9-3-1-4-10-22)23-11-5-2-6-12-23;1-17(2)15(25)23(4)16(20)21-18(17,3)14-10-13(22-24(14)5)11-7-6-8-12(19)9-11;1-10-4-13(17(2)6-14(23)22(3)16(19)21-17)24-15(10)12-5-11(7-18)8-20-9-12;1-10-14(23)21(3)15(18)20-16(10,2)11-8-19-22(9-11)13-6-4-5-12(17)7-13;1-20-15(21)9-14(19-16(20)17)12-5-2-4-11(8-12)13-6-3-7-18-10-13/h1-18H,19H2,(H2,31,33)(H,32,35);6-10H,1-5H3,(H2,20,21);4-5,8-9H,6H2,1-3H3,(H2,19,21);4-10H,1-3H3,(H2,18,20);2-8,10,14H,9H2,1H3,(H2,17,19)/t;18-;17-;10?,16-;14-/m.1000/s1
InChIKeyHTMAYGIVVHJHMD-MLZJRYKFSA-N
MW1878.85 g/mol
LogP14.18
Rot. Bonds14

About (6S)-2-amino-6-[3-(3-bromophenyl)-1-methylpyrazol-5-yl]-3,5,5,6-tetramethylpyrimidin-4-one;(6S)-2-amino-6-[1-(3-bromophenyl)pyrazol-4-yl]-3,5,6-trimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-methylthiophen-2-yl]pyridine-3-carbonitrile;(4S)-2-amino-1-methyl-4-(3-pyridin-3-ylphenyl)-4,5-dihydropyrimidin-6-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-4-fluorobenzamide

(6S)-2-amino-6-[3-(3-bromophenyl)-1-methylpyrazol-5-yl]-3,5,5,6-tetramethylpyrimidin-4-one;(6S)-2-amino-6-[1-(3-bromophenyl)pyrazol-4-yl]-3,5,6-trimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-methylthiophen-2-yl]pyridine-3-carbonitrile;(4S)-2-amino-1-methyl-4-(3-pyridin-3-ylphenyl)-4,5-dihydropyrimidin-6-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-4-fluorobenzamide (PubChem CID 158582962) has the molecular formula C96H96Br2FN23O6S and a molecular weight of 1878.85 g/mol. Its IUPAC name is (6S)-2-amino-6-[3-(3-bromophenyl)-1-methylpyrazol-5-yl]-3,5,5,6-tetramethylpyrimidin-4-one;(6S)-2-amino-6-[1-(3-bromophenyl)pyrazol-4-yl]-3,5,6-trimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-methylthiophen-2-yl]pyridine-3-carbonitrile;(4S)-2-amino-1-methyl-4-(3-pyridin-3-ylphenyl)-4,5-dihydropyrimidin-6-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound Name(6S)-2-amino-6-[3-(3-bromophenyl)-1-methylpyrazol-5-yl]-3,5,5,6-tetramethylpyrimidin-4-one;(6S)-2-amino-6-[1-(3-bromophenyl)pyrazol-4-yl]-3,5,6-trimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-methylthiophen-2-yl]pyridine-3-carbonitrile;(4S)-2-amino-1-methyl-4-(3-pyridin-3-ylphenyl)-4,5-dihydropyrimidin-6-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-4-fluorobenzamide
PubChem CID158582962
Molecular FormulaC96H96Br2FN23O6S
Molecular Weight1878.85 g/mol
Exact Mass1875.60
IUPAC Name(6S)-2-amino-6-[3-(3-bromophenyl)-1-methylpyrazol-5-yl]-3,5,5,6-tetramethylpyrimidin-4-one;(6S)-2-amino-6-[1-(3-bromophenyl)pyrazol-4-yl]-3,5,6-trimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-methylthiophen-2-yl]pyridine-3-carbonitrile;(4S)-2-amino-1-methyl-4-(3-pyridin-3-ylphenyl)-4,5-dihydropyrimidin-6-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-4-fluorobenzamide
SMILESCC1C(=O)N(C)C(N)=N[C@]1(C)c1cnn(-c2cccc(Br)c2)c1.CN1C(=O)C(C)(C)[C@@](C)(c2cc(-c3cccc(Br)c3)nn2C)N=C1N.CN1C(=O)C[C@@H](c2cccc(-c3cccnc3)c2)N=C1N.Cc1cc([C@]2(C)CC(=O)N(C)C(N)=N2)sc1-c1cncc(C#N)c1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccc(NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C29H23FN4O2.C18H22BrN5O.C17H17N5OS.C16H18BrN5O.C16H16N4O/c30-24-16-14-21(15-17-24)26(35)32-25-13-7-8-20(18-25)19-34-27(36)29(33-28(34)31,22-9-3-1-4-10-22)23-11-5-2-6-12-23;1-17(2)15(25)23(4)16(20)21-18(17,3)14-10-13(22-24(14)5)11-7-6-8-12(19)9-11;1-10-4-13(17(2)6-14(23)22(3)16(19)21-17)24-15(10)12-5-11(7-18)8-20-9-12;1-10-14(23)21(3)15(18)20-16(10,2)11-8-19-22(9-11)13-6-4-5-12(17)7-13;1-20-15(21)9-14(19-16(20)17)12-5-2-4-11(8-12)13-6-3-7-18-10-13/h1-18H,19H2,(H2,31,33)(H,32,35);6-10H,1-5H3,(H2,20,21);4-5,8-9H,6H2,1-3H3,(H2,19,21);4-10H,1-3H3,(H2,18,20);2-8,10,14H,9H2,1H3,(H2,17,19)/t;18-;17-;10?,16-;14-/m.1000/s1
InChIKeyHTMAYGIVVHJHMD-MLZJRYKFSA-N
XLogP14.18
TPSA407.76 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001878.85
LogP ≤ 514.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Analyze (6S)-2-amino-6-[3-(3-bromophenyl)-1-methylpyrazol-5-yl]-3,5,5,6-tetramethylpyrimidin-4-one;(6S)-2-amino-6-[1-(3-bromophenyl)pyrazol-4-yl]-3,5,6-trimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-methylthiophen-2-yl]pyridine-3-carbonitrile;(4S)-2-amino-1-methyl-4-(3-pyridin-3-ylphenyl)-4,5-dihydropyrimidin-6-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-4-fluorobenzamide with MolForge

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Related Compounds

5-[5-[(4R)-2-amino-5-bromo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile;(6S)-2-amino-6-cyclopropyl-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-[4-(1-methylpyrazol-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;2-amino-3-[(3,5-difluorophenyl)methyl]-5,5-diphenylimidazol-4-one;3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-5-yl]benzonitrile;(6R)-2-amino-3,6-dimethyl-6-[(3-pyridin-3-ylphenyl)methyl]-5H-pyrimidin-4-one;3-[3-(2-amino-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl)phenyl]benzonitrile
CID 159382466
(5S,6S)-2-amino-6-(2-bromo-4-pyridinyl)-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(2-bromo-4-pyridinyl)-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-(2-methylsulfanylpyrimidin-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[6-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazin-2-yl]benzonitrile;2-[4-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazol-1-yl]acetonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-cyclohexylbenzamide
CID 159349916
(5R,6R)-2-amino-6-(4-bromo-3-chlorothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(3-bromophenyl)-1-methylpyrazol-5-yl]-3,5,5,6-tetramethylpyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-methylthiophen-2-yl]pyridine-3-carbonitrile;(4S)-2-amino-1-methyl-4-(3-pyridin-3-ylphenyl)-4,5-dihydropyrimidin-6-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-4-fluorobenzamide;(4S)-4-[1-(3-bromophenyl)pyrazol-4-yl]-6-imino-1,4,5-trimethyl-5H-pyrimidin-2-amine
CID 160832165
(5S,6S)-2-amino-5-benzyl-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-benzyl-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;5-[5-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;(6S)-6-[1-(3-bromophenyl)pyrazol-4-yl]-2-(chloroamino)-3,6-dimethyl-5H-pyrimidin-4-one
CID 161958109

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[3-(3-bromophenyl)-1-methylpyrazol-5-yl]-3,5,5,6-tetramethylpyrimidin-4-one;(6S)-2-amino-6-[1-(3-bromophenyl)pyrazol-4-yl]-3,5,6-trimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-methylthiophen-2-yl]pyridine-3-carbonitrile;(4S)-2-amino-1-methyl-4-(3-pyridin-3-ylphenyl)-4,5-dihydropyrimidin-6-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-4-fluorobenzamide?
The IUPAC name of (6S)-2-amino-6-[3-(3-bromophenyl)-1-methylpyrazol-5-yl]-3,5,5,6-tetramethylpyrimidin-4-one;(6S)-2-amino-6-[1-(3-bromophenyl)pyrazol-4-yl]-3,5,6-trimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-methylthiophen-2-yl]pyridine-3-carbonitrile;(4S)-2-amino-1-methyl-4-(3-pyridin-3-ylphenyl)-4,5-dihydropyrimidin-6-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-4-fluorobenzamide (CID 158582962) is (6S)-2-amino-6-[3-(3-bromophenyl)-1-methylpyrazol-5-yl]-3,5,5,6-tetramethylpyrimidin-4-one;(6S)-2-amino-6-[1-(3-bromophenyl)pyrazol-4-yl]-3,5,6-trimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-methylthiophen-2-yl]pyridine-3-carbonitrile;(4S)-2-amino-1-methyl-4-(3-pyridin-3-ylphenyl)-4,5-dihydropyrimidin-6-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-4-fluorobenzamide.
What is the SMILES notation for (6S)-2-amino-6-[3-(3-bromophenyl)-1-methylpyrazol-5-yl]-3,5,5,6-tetramethylpyrimidin-4-one;(6S)-2-amino-6-[1-(3-bromophenyl)pyrazol-4-yl]-3,5,6-trimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-methylthiophen-2-yl]pyridine-3-carbonitrile;(4S)-2-amino-1-methyl-4-(3-pyridin-3-ylphenyl)-4,5-dihydropyrimidin-6-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-4-fluorobenzamide?
The canonical SMILES for (6S)-2-amino-6-[3-(3-bromophenyl)-1-methylpyrazol-5-yl]-3,5,5,6-tetramethylpyrimidin-4-one;(6S)-2-amino-6-[1-(3-bromophenyl)pyrazol-4-yl]-3,5,6-trimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-methylthiophen-2-yl]pyridine-3-carbonitrile;(4S)-2-amino-1-methyl-4-(3-pyridin-3-ylphenyl)-4,5-dihydropyrimidin-6-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-4-fluorobenzamide is CC1C(=O)N(C)C(N)=N[C@]1(C)c1cnn(-c2cccc(Br)c2)c1.CN1C(=O)C(C)(C)[C@@](C)(c2cc(-c3cccc(Br)c3)nn2C)N=C1N.CN1C(=O)C[C@@H](c2cccc(-c3cccnc3)c2)N=C1N.Cc1cc([C@]2(C)CC(=O)N(C)C(N)=N2)sc1-c1cncc(C#N)c1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccc(NC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of (6S)-2-amino-6-[3-(3-bromophenyl)-1-methylpyrazol-5-yl]-3,5,5,6-tetramethylpyrimidin-4-one;(6S)-2-amino-6-[1-(3-bromophenyl)pyrazol-4-yl]-3,5,6-trimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-methylthiophen-2-yl]pyridine-3-carbonitrile;(4S)-2-amino-1-methyl-4-(3-pyridin-3-ylphenyl)-4,5-dihydropyrimidin-6-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-4-fluorobenzamide?
The InChIKey is HTMAYGIVVHJHMD-MLZJRYKFSA-N. The full InChI is InChI=1S/C29H23FN4O2.C18H22BrN5O.C17H17N5OS.C16H18BrN5O.C16H16N4O/c30-24-16-14-21(15-17-24)26(35)32-25-13-7-8-20(18-25)19-34-27(36)29(33-28(34)31,22-9-3-1-4-10-22)23-11-5-2-6-12-23;1-17(2)15(25)23(4)16(20)21-18(17,3)14-10-13(22-24(14)5)11-7-6-8-12(19)9-11;1-10-4-13(17(2)6-14(23)22(3)16(19)21-17)24-15(10)12-5-11(7-18)8-20-9-12;1-10-14(23)21(3)15(18)20-16(10,2)11-8-19-22(9-11)13-6-4-5-12(17)7-13;1-20-15(21)9-14(19-16(20)17)12-5-2-4-11(8-12)13-6-3-7-18-10-13/h1-18H,19H2,(H2,31,33)(H,32,35);6-10H,1-5H3,(H2,20,21);4-5,8-9H,6H2,1-3H3,(H2,19,21);4-10H,1-3H3,(H2,18,20);2-8,10,14H,9H2,1H3,(H2,17,19)/t;18-;17-;10?,16-;14-/m.1000/s1.
What are the key properties of (6S)-2-amino-6-[3-(3-bromophenyl)-1-methylpyrazol-5-yl]-3,5,5,6-tetramethylpyrimidin-4-one;(6S)-2-amino-6-[1-(3-bromophenyl)pyrazol-4-yl]-3,5,6-trimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-methylthiophen-2-yl]pyridine-3-carbonitrile;(4S)-2-amino-1-methyl-4-(3-pyridin-3-ylphenyl)-4,5-dihydropyrimidin-6-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-4-fluorobenzamide?
(6S)-2-amino-6-[3-(3-bromophenyl)-1-methylpyrazol-5-yl]-3,5,5,6-tetramethylpyrimidin-4-one;(6S)-2-amino-6-[1-(3-bromophenyl)pyrazol-4-yl]-3,5,6-trimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-methylthiophen-2-yl]pyridine-3-carbonitrile;(4S)-2-amino-1-methyl-4-(3-pyridin-3-ylphenyl)-4,5-dihydropyrimidin-6-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-4-fluorobenzamide has a molecular weight of 1878.85 g/mol, XLogP of 14.18, 14 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[3-(3-bromophenyl)-1-methylpyrazol-5-yl]-3,5,5,6-tetramethylpyrimidin-4-one;(6S)-2-amino-6-[1-(3-bromophenyl)pyrazol-4-yl]-3,5,6-trimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-methylthiophen-2-yl]pyridine-3-carbonitrile;(4S)-2-amino-1-methyl-4-(3-pyridin-3-ylphenyl)-4,5-dihydropyrimidin-6-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 158582962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).