(6S)-2-amino-6-(3-bromo-5-fluorothiophen-2-yl)-5-fluoro-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5-(3-bromophenyl)-3-methyl-5-propan-2-ylimidazol-4-one;(6S)-2-amino-6-[1-(methoxymethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[(1R,3S)-3-[[(4R)-2-amino-1-methyl-5-oxo-4-(2-phenylethyl)imidazol-4-yl]methyl]cyclohexyl]pyridine-4-carboxamide

C111H120Br2F2N24O10S3 — CID 157370575

About (6S)-2-amino-6-(3-bromo-5-fluorothiophen-2-yl)-5-fluoro-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5-(3-bromophenyl)-3-methyl-5-propan-2-ylimidazol-4-one;(6S)-2-amino-6-[1-(methoxymethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[(1R,3S)-3-[[(4R)-2-amino-1-methyl-5-oxo-4-(2-phenylethyl)imidazol-4-yl]methyl]cyclohexyl]pyridine-4-carboxamide

(6S)-2-amino-6-(3-bromo-5-fluorothiophen-2-yl)-5-fluoro-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5-(3-bromophenyl)-3-methyl-5-propan-2-ylimidazol-4-one;(6S)-2-amino-6-[1-(methoxymethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[(1R,3S)-3-[[(4R)-2-amino-1-methyl-5-oxo-4-(2-phenylethyl)imidazol-4-yl]methyl]cyclohexyl]pyridine-4-carboxamide (PubChem CID 157370575) has the molecular formula C111H120Br2F2N24O10S3 and a molecular weight of 2244.34 g/mol. Its IUPAC name is (6S)-2-amino-6-(3-bromo-5-fluorothiophen-2-yl)-5-fluoro-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5-(3-bromophenyl)-3-methyl-5-propan-2-ylimidazol-4-one;(6S)-2-amino-6-[1-(methoxymethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[(1R,3S)-3-[[(4R)-2-amino-1-methyl-5-oxo-4-(2-phenylethyl)imidazol-4-yl]methyl]cyclohexyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: (6S)-2-amino-6-(3-bromo-5-fluorothiophen-2-yl)-5-fluoro-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5-(3-bromophenyl)-3-methyl-5-propan-2-ylimidazol-4-one;(6S)-2-amino-6-[1-(methoxymethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[(1R,3S)-3-[[(4R)-2-amino-1-methyl-5-oxo-4-(2-phenylethyl)imidazol-4-yl]methyl]cyclohexyl]pyridine-4-carboxamide
• PubChem CID: 157370575
• Molecular Formula: C111H120Br2F2N24O10S3
• Molecular Weight: 2244.34 g/mol
• Exact Mass: 2240.71
• IUPAC Name: (6S)-2-amino-6-(3-bromo-5-fluorothiophen-2-yl)-5-fluoro-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5-(3-bromophenyl)-3-methyl-5-propan-2-ylimidazol-4-one;(6S)-2-amino-6-[1-(methoxymethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[(1R,3S)-3-[[(4R)-2-amino-1-methyl-5-oxo-4-(2-phenylethyl)imidazol-4-yl]methyl]cyclohexyl]pyridine-4-carboxamide
• SMILES: CC(C)C1(c2cccc(Br)c2)N=C(N)N(C)C1=O.CN1C(=O)C(F)[C@@](C)(c2sc(F)cc2Br)N=C1N.CN1C(=O)[C@@](CCc2ccccc2)(C[C@H]2CCC[C@@H](NC(=O)c3ccncc3)C2)N=C1N.COCn1ncc2ccc([C@]3(C)CC(=O)N(C)C(N)=N3)cc21.COc1cccc([C@@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)c1.COc1cccc([C@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)c1
• InChI: InChI=1S/C25H31N5O2.2C24H22N4O2S.C15H19N5O2.C13H16BrN3O.C10H10BrF2N3OS/c1-30-23(32)25(29-24(30)26,13-10-18-6-3-2-4-7-18)17-19-8-5-9-21(16-19)28-22(31)20-11-14-27-15-12-20;2*1-24(20-12-18(14-31-20)16-7-4-6-15(10-16)13-25)21(22(29)28(2)23(26)27-24)17-8-5-9-19(11-17)30-3;1-15(7-13(21)19(2)14(16)18-15)11-5-4-10-8-17-20(9-22-3)12(10)6-11;1-8(2)13(9-5-4-6-10(14)7-9)11(18)17(3)12(15)16-13;1-10(7-4(11)3-5(12)18-7)6(13)8(17)16(2)9(14)15-10/h2-4,6-7,11-12,14-15,19,21H,5,8-10,13,16-17H2,1H3,(H2,26,29)(H,28,31);2*4-12,14,21H,1-3H3,(H2,26,27);4-6,8H,7,9H2,1-3H3,(H2,16,18);4-8H,1-3H3,(H2,15,16);3,6H,1-2H3,(H2,14,15)/t19-,21+,25+;21-,24+;21-,24-;15-;;6?,10-/m0010.0/s1
• InChIKey: BJSDXDATWCFHPB-KLLWVKAZSA-N
• XLogP: 16.19
• TPSA: 487.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2244.34
LogP ≤ 5	16.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-(3-bromo-5-fluorothiophen-2-yl)-5-fluoro-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5-(3-bromophenyl)-3-methyl-5-propan-2-ylimidazol-4-one;(6S)-2-amino-6-[1-(methoxymethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[(1R,3S)-3-[[(4R)-2-amino-1-methyl-5-oxo-4-(2-phenylethyl)imidazol-4-yl]methyl]cyclohexyl]pyridine-4-carboxamide?

The IUPAC name of (6S)-2-amino-6-(3-bromo-5-fluorothiophen-2-yl)-5-fluoro-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5-(3-bromophenyl)-3-methyl-5-propan-2-ylimidazol-4-one;(6S)-2-amino-6-[1-(methoxymethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[(1R,3S)-3-[[(4R)-2-amino-1-methyl-5-oxo-4-(2-phenylethyl)imidazol-4-yl]methyl]cyclohexyl]pyridine-4-carboxamide (CID 157370575) is (6S)-2-amino-6-(3-bromo-5-fluorothiophen-2-yl)-5-fluoro-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5-(3-bromophenyl)-3-methyl-5-propan-2-ylimidazol-4-one;(6S)-2-amino-6-[1-(methoxymethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[(1R,3S)-3-[[(4R)-2-amino-1-methyl-5-oxo-4-(2-phenylethyl)imidazol-4-yl]methyl]cyclohexyl]pyridine-4-carboxamide.

What is the SMILES notation for (6S)-2-amino-6-(3-bromo-5-fluorothiophen-2-yl)-5-fluoro-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5-(3-bromophenyl)-3-methyl-5-propan-2-ylimidazol-4-one;(6S)-2-amino-6-[1-(methoxymethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[(1R,3S)-3-[[(4R)-2-amino-1-methyl-5-oxo-4-(2-phenylethyl)imidazol-4-yl]methyl]cyclohexyl]pyridine-4-carboxamide?

The canonical SMILES for (6S)-2-amino-6-(3-bromo-5-fluorothiophen-2-yl)-5-fluoro-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5-(3-bromophenyl)-3-methyl-5-propan-2-ylimidazol-4-one;(6S)-2-amino-6-[1-(methoxymethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[(1R,3S)-3-[[(4R)-2-amino-1-methyl-5-oxo-4-(2-phenylethyl)imidazol-4-yl]methyl]cyclohexyl]pyridine-4-carboxamide is CC(C)C1(c2cccc(Br)c2)N=C(N)N(C)C1=O.CN1C(=O)C(F)[C@@](C)(c2sc(F)cc2Br)N=C1N.CN1C(=O)[C@@](CCc2ccccc2)(C[C@H]2CCC[C@@H](NC(=O)c3ccncc3)C2)N=C1N.COCn1ncc2ccc([C@]3(C)CC(=O)N(C)C(N)=N3)cc21.COc1cccc([C@@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)c1.COc1cccc([C@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)c1.

What is the InChIKey of (6S)-2-amino-6-(3-bromo-5-fluorothiophen-2-yl)-5-fluoro-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5-(3-bromophenyl)-3-methyl-5-propan-2-ylimidazol-4-one;(6S)-2-amino-6-[1-(methoxymethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[(1R,3S)-3-[[(4R)-2-amino-1-methyl-5-oxo-4-(2-phenylethyl)imidazol-4-yl]methyl]cyclohexyl]pyridine-4-carboxamide?

The InChIKey is BJSDXDATWCFHPB-KLLWVKAZSA-N. The full InChI is InChI=1S/C25H31N5O2.2C24H22N4O2S.C15H19N5O2.C13H16BrN3O.C10H10BrF2N3OS/c1-30-23(32)25(29-24(30)26,13-10-18-6-3-2-4-7-18)17-19-8-5-9-21(16-19)28-22(31)20-11-14-27-15-12-20;2*1-24(20-12-18(14-31-20)16-7-4-6-15(10-16)13-25)21(22(29)28(2)23(26)27-24)17-8-5-9-19(11-17)30-3;1-15(7-13(21)19(2)14(16)18-15)11-5-4-10-8-17-20(9-22-3)12(10)6-11;1-8(2)13(9-5-4-6-10(14)7-9)11(18)17(3)12(15)16-13;1-10(7-4(11)3-5(12)18-7)6(13)8(17)16(2)9(14)15-10/h2-4,6-7,11-12,14-15,19,21H,5,8-10,13,16-17H2,1H3,(H2,26,29)(H,28,31);2*4-12,14,21H,1-3H3,(H2,26,27);4-6,8H,7,9H2,1-3H3,(H2,16,18);4-8H,1-3H3,(H2,15,16);3,6H,1-2H3,(H2,14,15)/t19-,21+,25+;21-,24+;21-,24-;15-;;6?,10-/m0010.0/s1.

What are the key properties of (6S)-2-amino-6-(3-bromo-5-fluorothiophen-2-yl)-5-fluoro-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5-(3-bromophenyl)-3-methyl-5-propan-2-ylimidazol-4-one;(6S)-2-amino-6-[1-(methoxymethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[(1R,3S)-3-[[(4R)-2-amino-1-methyl-5-oxo-4-(2-phenylethyl)imidazol-4-yl]methyl]cyclohexyl]pyridine-4-carboxamide?

(6S)-2-amino-6-(3-bromo-5-fluorothiophen-2-yl)-5-fluoro-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5-(3-bromophenyl)-3-methyl-5-propan-2-ylimidazol-4-one;(6S)-2-amino-6-[1-(methoxymethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[(1R,3S)-3-[[(4R)-2-amino-1-methyl-5-oxo-4-(2-phenylethyl)imidazol-4-yl]methyl]cyclohexyl]pyridine-4-carboxamide has a molecular weight of 2244.34 g/mol, XLogP of 16.19, 21 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-amino-6-(3-bromo-5-fluorothiophen-2-yl)-5-fluoro-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5-(3-bromophenyl)-3-methyl-5-propan-2-ylimidazol-4-one;(6S)-2-amino-6-[1-(methoxymethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[(1R,3S)-3-[[(4R)-2-amino-1-methyl-5-oxo-4-(2-phenylethyl)imidazol-4-yl]methyl]cyclohexyl]pyridine-4-carboxamide is sourced from PubChem (CID 157370575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).