(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(4-chloro-3-hydroxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3,5-dibromophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]pyridine-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(2-phenylethyl)piperidin-3-yl]-5H-pyrimidin-4-one

C101H99Br2ClF3N19O8S3 — CID 159767565

IUPAC(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(4-chloro-3-hydroxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3,5-dibromophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]pyridine-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(2-phenylethyl)piperidin-3-yl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C(C)(c2cccc(-c3cncc(C#N)c3)c2)N=C1N.CN1C(=O)C(c2ccc3occc3c2)[C@@](C)(c2cc(-c3ccc(Cl)c(O)c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(C2CCCN(CCc3ccccc3)C2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3cc(Br)cc(Br)c3)cs2)N=C1N.Cc1cc(C(F)(F)F)cc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)C3c3ccc4occc4c3)c2)n1
InChIInChI=1S/C25H21F3N4O2S.C24H20ClN3O3S.C19H28N4O.C17H15N5O.C16H15Br2N3OS/c1-13-8-17(25(26,27)28)11-18(30-13)16-10-20(35-12-16)24(2)21(22(33)32(3)23(29)31-24)15-4-5-19-14(9-15)6-7-34-19;1-24(20-11-16(12-32-20)13-3-5-17(25)18(29)10-13)21(22(30)28(2)23(26)27-24)15-4-6-19-14(9-15)7-8-31-19;1-19(13-17(24)22(2)18(20)21-19)16-9-6-11-23(14-16)12-10-15-7-4-3-5-8-15;1-17(15(23)22(2)16(19)21-17)14-5-3-4-12(7-14)13-6-11(8-18)9-20-10-13;1-16(7-14(22)21(2)15(19)20-16)13-5-10(8-23-13)9-3-11(17)6-12(18)4-9/h4-12,21H,1-3H3,(H2,29,31);3-12,21,29H,1-2H3,(H2,26,27);3-5,7-8,16H,6,9-14H2,1-2H3,(H2,20,21);3-7,9-10H,1-2H3,(H2,19,21);3-6,8H,7H2,1-2H3,(H2,19,20)/t2*21?,24-;16?,19-;;16-/m110.0/s1
InChIKeyNFRUVICOPSGJNE-XQNBYVSJSA-N
MW2055.48 g/mol
LogP18.81
Rot. Bonds14

About (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(4-chloro-3-hydroxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3,5-dibromophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]pyridine-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(2-phenylethyl)piperidin-3-yl]-5H-pyrimidin-4-one

(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(4-chloro-3-hydroxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3,5-dibromophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]pyridine-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(2-phenylethyl)piperidin-3-yl]-5H-pyrimidin-4-one (PubChem CID 159767565) has the molecular formula C101H99Br2ClF3N19O8S3 and a molecular weight of 2055.48 g/mol. Its IUPAC name is (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(4-chloro-3-hydroxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3,5-dibromophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]pyridine-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(2-phenylethyl)piperidin-3-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(4-chloro-3-hydroxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3,5-dibromophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]pyridine-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(2-phenylethyl)piperidin-3-yl]-5H-pyrimidin-4-one
PubChem CID159767565
Molecular FormulaC101H99Br2ClF3N19O8S3
Molecular Weight2055.48 g/mol
Exact Mass2051.51
IUPAC Name(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(4-chloro-3-hydroxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3,5-dibromophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]pyridine-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(2-phenylethyl)piperidin-3-yl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C(C)(c2cccc(-c3cncc(C#N)c3)c2)N=C1N.CN1C(=O)C(c2ccc3occc3c2)[C@@](C)(c2cc(-c3ccc(Cl)c(O)c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(C2CCCN(CCc3ccccc3)C2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3cc(Br)cc(Br)c3)cs2)N=C1N.Cc1cc(C(F)(F)F)cc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)C3c3ccc4occc4c3)c2)n1
InChIInChI=1S/C25H21F3N4O2S.C24H20ClN3O3S.C19H28N4O.C17H15N5O.C16H15Br2N3OS/c1-13-8-17(25(26,27)28)11-18(30-13)16-10-20(35-12-16)24(2)21(22(33)32(3)23(29)31-24)15-4-5-19-14(9-15)6-7-34-19;1-24(20-11-16(12-32-20)13-3-5-17(25)18(29)10-13)21(22(30)28(2)23(26)27-24)15-4-6-19-14(9-15)7-8-31-19;1-19(13-17(24)22(2)18(20)21-19)16-9-6-11-23(14-16)12-10-15-7-4-3-5-8-15;1-17(15(23)22(2)16(19)21-17)14-5-3-4-12(7-14)13-6-11(8-18)9-20-10-13;1-16(7-14(22)21(2)15(19)20-16)13-5-10(8-23-13)9-3-11(17)6-12(18)4-9/h4-12,21H,1-3H3,(H2,29,31);3-12,21,29H,1-2H3,(H2,26,27);3-5,7-8,16H,6,9-14H2,1-2H3,(H2,20,21);3-7,9-10H,1-2H3,(H2,19,21);3-6,8H,7H2,1-2H3,(H2,19,20)/t2*21?,24-;16?,19-;;16-/m110.0/s1
InChIKeyNFRUVICOPSGJNE-XQNBYVSJSA-N
XLogP18.81
TPSA392.77 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002055.48
LogP ≤ 518.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Analyze (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(4-chloro-3-hydroxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3,5-dibromophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]pyridine-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(2-phenylethyl)piperidin-3-yl]-5H-pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(4-chloro-3-hydroxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3,5-dibromophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]pyridine-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(2-phenylethyl)piperidin-3-yl]-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(4-chloro-3-hydroxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3,5-dibromophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]pyridine-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(2-phenylethyl)piperidin-3-yl]-5H-pyrimidin-4-one (CID 159767565) is (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(4-chloro-3-hydroxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3,5-dibromophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]pyridine-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(2-phenylethyl)piperidin-3-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(4-chloro-3-hydroxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3,5-dibromophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]pyridine-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(2-phenylethyl)piperidin-3-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(4-chloro-3-hydroxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3,5-dibromophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]pyridine-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(2-phenylethyl)piperidin-3-yl]-5H-pyrimidin-4-one is CN1C(=O)C(C)(c2cccc(-c3cncc(C#N)c3)c2)N=C1N.CN1C(=O)C(c2ccc3occc3c2)[C@@](C)(c2cc(-c3ccc(Cl)c(O)c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(C2CCCN(CCc3ccccc3)C2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3cc(Br)cc(Br)c3)cs2)N=C1N.Cc1cc(C(F)(F)F)cc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)C3c3ccc4occc4c3)c2)n1.
What is the InChIKey of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(4-chloro-3-hydroxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3,5-dibromophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]pyridine-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(2-phenylethyl)piperidin-3-yl]-5H-pyrimidin-4-one?
The InChIKey is NFRUVICOPSGJNE-XQNBYVSJSA-N. The full InChI is InChI=1S/C25H21F3N4O2S.C24H20ClN3O3S.C19H28N4O.C17H15N5O.C16H15Br2N3OS/c1-13-8-17(25(26,27)28)11-18(30-13)16-10-20(35-12-16)24(2)21(22(33)32(3)23(29)31-24)15-4-5-19-14(9-15)6-7-34-19;1-24(20-11-16(12-32-20)13-3-5-17(25)18(29)10-13)21(22(30)28(2)23(26)27-24)15-4-6-19-14(9-15)7-8-31-19;1-19(13-17(24)22(2)18(20)21-19)16-9-6-11-23(14-16)12-10-15-7-4-3-5-8-15;1-17(15(23)22(2)16(19)21-17)14-5-3-4-12(7-14)13-6-11(8-18)9-20-10-13;1-16(7-14(22)21(2)15(19)20-16)13-5-10(8-23-13)9-3-11(17)6-12(18)4-9/h4-12,21H,1-3H3,(H2,29,31);3-12,21,29H,1-2H3,(H2,26,27);3-5,7-8,16H,6,9-14H2,1-2H3,(H2,20,21);3-7,9-10H,1-2H3,(H2,19,21);3-6,8H,7H2,1-2H3,(H2,19,20)/t2*21?,24-;16?,19-;;16-/m110.0/s1.
What are the key properties of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(4-chloro-3-hydroxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3,5-dibromophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]pyridine-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(2-phenylethyl)piperidin-3-yl]-5H-pyrimidin-4-one?
(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(4-chloro-3-hydroxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3,5-dibromophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]pyridine-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(2-phenylethyl)piperidin-3-yl]-5H-pyrimidin-4-one has a molecular weight of 2055.48 g/mol, XLogP of 18.81, 14 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(4-chloro-3-hydroxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3,5-dibromophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]pyridine-3-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(2-phenylethyl)piperidin-3-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 159767565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).