(6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(2-oxoazetidin-1-yl)phenyl]-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)imidazol-4-one;(6S)-2-amino-6-[4-(5-chloro-2-propoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide

C104H107BrCl4N20O10S3 — CID 160760858

IUPAC(6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(2-oxoazetidin-1-yl)phenyl]-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)imidazol-4-one;(6S)-2-amino-6-[4-(5-chloro-2-propoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide
SMILESCCCOc1ccc(Cl)cc1-c1csc([C@]2(C)CC(=O)N(C)C(N)=N2)c1.CN1C(=O)C(c2ccc(N3CCC3=O)cc2)[C@@](C)(c2cc(Br)cs2)N=C1N.CN1C(=O)C[C@@](C)(C2CCCN(C(=O)Nc3ccc(Cl)c(Cl)c3)C2)N=C1N.CN1C(=O)[C@@H](c2ccc3c(c2)CCO3)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.Cc1noc(C)c1N1C(=O)C(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)N=C1N
InChIInChI=1S/C25H22N4O2S.C23H21ClN4O2.C19H19BrN4O2S.C19H22ClN3O2S.C18H23Cl2N5O2/c1-25(21-12-19(14-32-21)16-5-3-4-15(10-16)13-26)22(23(30)29(2)24(27)28-25)18-6-7-20-17(11-18)8-9-31-20;1-13-20(14(2)30-27-13)28-21(29)23(17-9-10-17,26-22(28)25)18-7-3-5-15(11-18)16-6-4-8-19(24)12-16;1-19(14-9-12(20)10-27-14)16(17(26)23(2)18(21)22-19)11-3-5-13(6-4-11)24-8-7-15(24)25;1-4-7-25-15-6-5-13(20)9-14(15)12-8-16(26-11-12)19(2)10-17(24)23(3)18(21)22-19;1-18(9-15(26)24(2)16(21)23-18)11-4-3-7-25(10-11)17(27)22-12-5-6-13(19)14(20)8-12/h3-7,10-12,14,22H,8-9H2,1-2H3,(H2,27,28);3-8,11-12,17H,9-10H2,1-2H3,(H2,25,26);3-6,9-10,16H,7-8H2,1-2H3,(H2,21,22);5-6,8-9,11H,4,7,10H2,1-3H3,(H2,21,22);5-6,8,11H,3-4,7,9-10H2,1-2H3,(H2,21,23)(H,22,27)/t22-,25-;;16?,19-;19-;11?,18-/m1.100/s1
InChIKeyRYAWXNXAIRUFGS-VXGCCMJCSA-N
MW2115.05 g/mol
LogP19.04
Rot. Bonds17

About (6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(2-oxoazetidin-1-yl)phenyl]-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)imidazol-4-one;(6S)-2-amino-6-[4-(5-chloro-2-propoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide

(6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(2-oxoazetidin-1-yl)phenyl]-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)imidazol-4-one;(6S)-2-amino-6-[4-(5-chloro-2-propoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide (PubChem CID 160760858) has the molecular formula C104H107BrCl4N20O10S3 and a molecular weight of 2115.05 g/mol. Its IUPAC name is (6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(2-oxoazetidin-1-yl)phenyl]-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)imidazol-4-one;(6S)-2-amino-6-[4-(5-chloro-2-propoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(2-oxoazetidin-1-yl)phenyl]-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)imidazol-4-one;(6S)-2-amino-6-[4-(5-chloro-2-propoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide
PubChem CID160760858
Molecular FormulaC104H107BrCl4N20O10S3
Molecular Weight2115.05 g/mol
Exact Mass2110.56
IUPAC Name(6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(2-oxoazetidin-1-yl)phenyl]-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)imidazol-4-one;(6S)-2-amino-6-[4-(5-chloro-2-propoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide
SMILESCCCOc1ccc(Cl)cc1-c1csc([C@]2(C)CC(=O)N(C)C(N)=N2)c1.CN1C(=O)C(c2ccc(N3CCC3=O)cc2)[C@@](C)(c2cc(Br)cs2)N=C1N.CN1C(=O)C[C@@](C)(C2CCCN(C(=O)Nc3ccc(Cl)c(Cl)c3)C2)N=C1N.CN1C(=O)[C@@H](c2ccc3c(c2)CCO3)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.Cc1noc(C)c1N1C(=O)C(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)N=C1N
InChIInChI=1S/C25H22N4O2S.C23H21ClN4O2.C19H19BrN4O2S.C19H22ClN3O2S.C18H23Cl2N5O2/c1-25(21-12-19(14-32-21)16-5-3-4-15(10-16)13-26)22(23(30)29(2)24(27)28-25)18-6-7-20-17(11-18)8-9-31-20;1-13-20(14(2)30-27-13)28-21(29)23(17-9-10-17,26-22(28)25)18-7-3-5-15(11-18)16-6-4-8-19(24)12-16;1-19(14-9-12(20)10-27-14)16(17(26)23(2)18(21)22-19)11-3-5-13(6-4-11)24-8-7-15(24)25;1-4-7-25-15-6-5-13(20)9-14(15)12-8-16(26-11-12)19(2)10-17(24)23(3)18(21)22-19;1-18(9-15(26)24(2)16(21)23-18)11-4-3-7-25(10-11)17(27)22-12-5-6-13(19)14(20)8-12/h3-7,10-12,14,22H,8-9H2,1-2H3,(H2,27,28);3-8,11-12,17H,9-10H2,1-2H3,(H2,25,26);3-6,9-10,16H,7-8H2,1-2H3,(H2,21,22);5-6,8-9,11H,4,7,10H2,1-3H3,(H2,21,22);5-6,8,11H,3-4,7,9-10H2,1-2H3,(H2,21,23)(H,22,27)/t22-,25-;;16?,19-;19-;11?,18-/m1.100/s1
InChIKeyRYAWXNXAIRUFGS-VXGCCMJCSA-N
XLogP19.04
TPSA414.38 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds17
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002115.05
LogP ≤ 519.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Analyze (6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(2-oxoazetidin-1-yl)phenyl]-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)imidazol-4-one;(6S)-2-amino-6-[4-(5-chloro-2-propoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(2-oxoazetidin-1-yl)phenyl]-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)imidazol-4-one;(6S)-2-amino-6-[4-(5-chloro-2-propoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide?
The IUPAC name of (6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(2-oxoazetidin-1-yl)phenyl]-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)imidazol-4-one;(6S)-2-amino-6-[4-(5-chloro-2-propoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide (CID 160760858) is (6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(2-oxoazetidin-1-yl)phenyl]-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)imidazol-4-one;(6S)-2-amino-6-[4-(5-chloro-2-propoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for (6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(2-oxoazetidin-1-yl)phenyl]-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)imidazol-4-one;(6S)-2-amino-6-[4-(5-chloro-2-propoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide?
The canonical SMILES for (6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(2-oxoazetidin-1-yl)phenyl]-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)imidazol-4-one;(6S)-2-amino-6-[4-(5-chloro-2-propoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide is CCCOc1ccc(Cl)cc1-c1csc([C@]2(C)CC(=O)N(C)C(N)=N2)c1.CN1C(=O)C(c2ccc(N3CCC3=O)cc2)[C@@](C)(c2cc(Br)cs2)N=C1N.CN1C(=O)C[C@@](C)(C2CCCN(C(=O)Nc3ccc(Cl)c(Cl)c3)C2)N=C1N.CN1C(=O)[C@@H](c2ccc3c(c2)CCO3)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.Cc1noc(C)c1N1C(=O)C(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)N=C1N.
What is the InChIKey of (6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(2-oxoazetidin-1-yl)phenyl]-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)imidazol-4-one;(6S)-2-amino-6-[4-(5-chloro-2-propoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide?
The InChIKey is RYAWXNXAIRUFGS-VXGCCMJCSA-N. The full InChI is InChI=1S/C25H22N4O2S.C23H21ClN4O2.C19H19BrN4O2S.C19H22ClN3O2S.C18H23Cl2N5O2/c1-25(21-12-19(14-32-21)16-5-3-4-15(10-16)13-26)22(23(30)29(2)24(27)28-25)18-6-7-20-17(11-18)8-9-31-20;1-13-20(14(2)30-27-13)28-21(29)23(17-9-10-17,26-22(28)25)18-7-3-5-15(11-18)16-6-4-8-19(24)12-16;1-19(14-9-12(20)10-27-14)16(17(26)23(2)18(21)22-19)11-3-5-13(6-4-11)24-8-7-15(24)25;1-4-7-25-15-6-5-13(20)9-14(15)12-8-16(26-11-12)19(2)10-17(24)23(3)18(21)22-19;1-18(9-15(26)24(2)16(21)23-18)11-4-3-7-25(10-11)17(27)22-12-5-6-13(19)14(20)8-12/h3-7,10-12,14,22H,8-9H2,1-2H3,(H2,27,28);3-8,11-12,17H,9-10H2,1-2H3,(H2,25,26);3-6,9-10,16H,7-8H2,1-2H3,(H2,21,22);5-6,8-9,11H,4,7,10H2,1-3H3,(H2,21,22);5-6,8,11H,3-4,7,9-10H2,1-2H3,(H2,21,23)(H,22,27)/t22-,25-;;16?,19-;19-;11?,18-/m1.100/s1.
What are the key properties of (6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(2-oxoazetidin-1-yl)phenyl]-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)imidazol-4-one;(6S)-2-amino-6-[4-(5-chloro-2-propoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide?
(6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(2-oxoazetidin-1-yl)phenyl]-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)imidazol-4-one;(6S)-2-amino-6-[4-(5-chloro-2-propoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide has a molecular weight of 2115.05 g/mol, XLogP of 19.04, 17 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(2-oxoazetidin-1-yl)phenyl]-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)imidazol-4-one;(6S)-2-amino-6-[4-(5-chloro-2-propoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 160760858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).