(5S,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-[(3-bromophenyl)methyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-5,5-diphenylimidazol-4-one;3-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;2-[3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]phenyl]acetonitrile

C104H110BrN19O8S — CID 157116931

IUPAC(5S,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-[(3-bromophenyl)methyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-5,5-diphenylimidazol-4-one;3-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;2-[3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]phenyl]acetonitrile
SMILESCCCC(=O)N1CCC[C@H](CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)C1.CN1C(=O)C[C@@](C)(Cc2cccc(Br)c2)N=C1N.CN1C(=O)C[C@@](C)(c2cccc(-c3cccc(CC#N)c3)c2)N=C1N.CN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.COc1cccc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3c3ccc4occc4c3)c2)n1
InChIInChI=1S/C25H30N4O2.C24H22N4O3S.C22H22N4O.C20H20N4O.C13H16BrN3O/c1-2-10-22(30)28-16-9-11-19(17-28)18-29-23(31)25(27-24(29)26,20-12-5-3-6-13-20)21-14-7-4-8-15-21;1-24(19-12-16(13-32-19)17-5-4-6-20(26-17)30-3)21(22(29)28(2)23(25)27-24)15-7-8-18-14(11-15)9-10-31-18;1-22(18-5-3-4-14(12-18)13-23)19(20(27)26(2)21(24)25-22)17-10-8-16(9-11-17)15-6-7-15;1-20(13-18(25)24(2)19(22)23-20)17-8-4-7-16(12-17)15-6-3-5-14(11-15)9-10-21;1-13(7-9-4-3-5-10(14)6-9)8-11(18)17(2)12(15)16-13/h3-8,12-15,19H,2,9-11,16-18H2,1H3,(H2,26,27);4-13,21H,1-3H3,(H2,25,27);3-5,8-12,15,19H,6-7H2,1-2H3,(H2,24,25);3-8,11-12H,9,13H2,1-2H3,(H2,22,23);3-6H,7-8H2,1-2H3,(H2,15,16)/t19-;21-,24-;19-,22+;20-;13-/m01001/s1
InChIKeyAHNANWXWQCJKJG-BGMYHFODSA-N
MW1866.12 g/mol
LogP15.44
Rot. Bonds18

About (5S,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-[(3-bromophenyl)methyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-5,5-diphenylimidazol-4-one;3-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;2-[3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]phenyl]acetonitrile

(5S,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-[(3-bromophenyl)methyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-5,5-diphenylimidazol-4-one;3-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;2-[3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]phenyl]acetonitrile (PubChem CID 157116931) has the molecular formula C104H110BrN19O8S and a molecular weight of 1866.12 g/mol. Its IUPAC name is (5S,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-[(3-bromophenyl)methyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-5,5-diphenylimidazol-4-one;3-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;2-[3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]phenyl]acetonitrile.

Molecular Properties

Compound Name(5S,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-[(3-bromophenyl)methyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-5,5-diphenylimidazol-4-one;3-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;2-[3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]phenyl]acetonitrile
PubChem CID157116931
Molecular FormulaC104H110BrN19O8S
Molecular Weight1866.12 g/mol
Exact Mass1863.77
IUPAC Name(5S,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-[(3-bromophenyl)methyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-5,5-diphenylimidazol-4-one;3-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;2-[3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]phenyl]acetonitrile
SMILESCCCC(=O)N1CCC[C@H](CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)C1.CN1C(=O)C[C@@](C)(Cc2cccc(Br)c2)N=C1N.CN1C(=O)C[C@@](C)(c2cccc(-c3cccc(CC#N)c3)c2)N=C1N.CN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.COc1cccc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3c3ccc4occc4c3)c2)n1
InChIInChI=1S/C25H30N4O2.C24H22N4O3S.C22H22N4O.C20H20N4O.C13H16BrN3O/c1-2-10-22(30)28-16-9-11-19(17-28)18-29-23(31)25(27-24(29)26,20-12-5-3-6-13-20)21-14-7-4-8-15-21;1-24(19-12-16(13-32-19)17-5-4-6-20(26-17)30-3)21(22(29)28(2)23(25)27-24)15-7-8-18-14(11-15)9-10-31-18;1-22(18-5-3-4-14(12-18)13-23)19(20(27)26(2)21(24)25-22)17-10-8-16(9-11-17)15-6-7-15;1-20(13-18(25)24(2)19(22)23-20)17-8-4-7-16(12-17)15-6-3-5-14(11-15)9-10-21;1-13(7-9-4-3-5-10(14)6-9)8-11(18)17(2)12(15)16-13/h3-8,12-15,19H,2,9-11,16-18H2,1H3,(H2,26,27);4-13,21H,1-3H3,(H2,25,27);3-5,8-12,15,19H,6-7H2,1-2H3,(H2,24,25);3-8,11-12H,9,13H2,1-2H3,(H2,22,23);3-6H,7-8H2,1-2H3,(H2,15,16)/t19-;21-,24-;19-,22+;20-;13-/m01001/s1
InChIKeyAHNANWXWQCJKJG-BGMYHFODSA-N
XLogP15.44
TPSA396.60 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001866.12
LogP ≤ 515.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Analyze (5S,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-[(3-bromophenyl)methyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-5,5-diphenylimidazol-4-one;3-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;2-[3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]phenyl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-[(3-bromophenyl)methyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-5,5-diphenylimidazol-4-one;3-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;2-[3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]phenyl]acetonitrile?
The IUPAC name of (5S,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-[(3-bromophenyl)methyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-5,5-diphenylimidazol-4-one;3-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;2-[3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]phenyl]acetonitrile (CID 157116931) is (5S,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-[(3-bromophenyl)methyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-5,5-diphenylimidazol-4-one;3-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;2-[3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]phenyl]acetonitrile.
What is the SMILES notation for (5S,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-[(3-bromophenyl)methyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-5,5-diphenylimidazol-4-one;3-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;2-[3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]phenyl]acetonitrile?
The canonical SMILES for (5S,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-[(3-bromophenyl)methyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-5,5-diphenylimidazol-4-one;3-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;2-[3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]phenyl]acetonitrile is CCCC(=O)N1CCC[C@H](CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)C1.CN1C(=O)C[C@@](C)(Cc2cccc(Br)c2)N=C1N.CN1C(=O)C[C@@](C)(c2cccc(-c3cccc(CC#N)c3)c2)N=C1N.CN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.COc1cccc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3c3ccc4occc4c3)c2)n1.
What is the InChIKey of (5S,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-[(3-bromophenyl)methyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-5,5-diphenylimidazol-4-one;3-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;2-[3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]phenyl]acetonitrile?
The InChIKey is AHNANWXWQCJKJG-BGMYHFODSA-N. The full InChI is InChI=1S/C25H30N4O2.C24H22N4O3S.C22H22N4O.C20H20N4O.C13H16BrN3O/c1-2-10-22(30)28-16-9-11-19(17-28)18-29-23(31)25(27-24(29)26,20-12-5-3-6-13-20)21-14-7-4-8-15-21;1-24(19-12-16(13-32-19)17-5-4-6-20(26-17)30-3)21(22(29)28(2)23(25)27-24)15-7-8-18-14(11-15)9-10-31-18;1-22(18-5-3-4-14(12-18)13-23)19(20(27)26(2)21(24)25-22)17-10-8-16(9-11-17)15-6-7-15;1-20(13-18(25)24(2)19(22)23-20)17-8-4-7-16(12-17)15-6-3-5-14(11-15)9-10-21;1-13(7-9-4-3-5-10(14)6-9)8-11(18)17(2)12(15)16-13/h3-8,12-15,19H,2,9-11,16-18H2,1H3,(H2,26,27);4-13,21H,1-3H3,(H2,25,27);3-5,8-12,15,19H,6-7H2,1-2H3,(H2,24,25);3-8,11-12H,9,13H2,1-2H3,(H2,22,23);3-6H,7-8H2,1-2H3,(H2,15,16)/t19-;21-,24-;19-,22+;20-;13-/m01001/s1.
What are the key properties of (5S,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-[(3-bromophenyl)methyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-5,5-diphenylimidazol-4-one;3-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;2-[3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]phenyl]acetonitrile?
(5S,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-[(3-bromophenyl)methyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-5,5-diphenylimidazol-4-one;3-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;2-[3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]phenyl]acetonitrile has a molecular weight of 1866.12 g/mol, XLogP of 15.44, 18 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-[(3-bromophenyl)methyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-5,5-diphenylimidazol-4-one;3-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;2-[3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]phenyl]acetonitrile is sourced from PubChem (CID 157116931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).