(5R,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(4-bromo-1,3-thiazol-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-phenylmethoxyphenyl)-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-phenylmethoxyphenyl)-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-6-[6-(furan-2-yl)pyrazin-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

C82H78BrN17O9S — CID 158359635

IUPAC(5R,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(4-bromo-1,3-thiazol-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-phenylmethoxyphenyl)-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-phenylmethoxyphenyl)-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-6-[6-(furan-2-yl)pyrazin-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cncc(-c3ccco3)n2)N=C1N.CN1C(=O)[C@@H](c2ccc(OCc3ccccc3)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.CN1C(=O)[C@H](c2ccc(OCc3ccccc3)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.CN1C(=O)[C@H](c2ccc3c(c2)OCO3)[C@@](C)(c2nc(Br)cs2)N=C1N
InChIInChI=1S/2C26H24N4O2.C16H15BrN4O3S.C14H15N5O2/c2*1-26(21-10-6-9-19(15-21)16-27)23(24(31)30(2)25(28)29-26)20-11-13-22(14-12-20)32-17-18-7-4-3-5-8-18;1-16(14-19-11(17)6-25-14)12(13(22)21(2)15(18)20-16)8-3-4-9-10(5-8)24-7-23-9;1-14(6-12(20)19(2)13(15)18-14)11-8-16-7-9(17-11)10-4-3-5-21-10/h2*3-15,23H,17H2,1-2H3,(H2,28,29);3-6,12H,7H2,1-2H3,(H2,18,20);3-5,7-8H,6H2,1-2H3,(H2,15,18)/t23-,26+;23-,26-;12-,16-;14-/m0100/s1
InChIKeyGTHQFHMBOLWALY-QRLDVCDVSA-N
MW1557.61 g/mol
LogP11.39
Rot. Bonds14

About (5R,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(4-bromo-1,3-thiazol-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-phenylmethoxyphenyl)-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-phenylmethoxyphenyl)-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-6-[6-(furan-2-yl)pyrazin-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

(5R,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(4-bromo-1,3-thiazol-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-phenylmethoxyphenyl)-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-phenylmethoxyphenyl)-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-6-[6-(furan-2-yl)pyrazin-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 158359635) has the molecular formula C82H78BrN17O9S and a molecular weight of 1557.61 g/mol. Its IUPAC name is (5R,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(4-bromo-1,3-thiazol-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-phenylmethoxyphenyl)-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-phenylmethoxyphenyl)-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-6-[6-(furan-2-yl)pyrazin-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5R,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(4-bromo-1,3-thiazol-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-phenylmethoxyphenyl)-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-phenylmethoxyphenyl)-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-6-[6-(furan-2-yl)pyrazin-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID158359635
Molecular FormulaC82H78BrN17O9S
Molecular Weight1557.61 g/mol
Exact Mass1555.51
IUPAC Name(5R,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(4-bromo-1,3-thiazol-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-phenylmethoxyphenyl)-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-phenylmethoxyphenyl)-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-6-[6-(furan-2-yl)pyrazin-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cncc(-c3ccco3)n2)N=C1N.CN1C(=O)[C@@H](c2ccc(OCc3ccccc3)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.CN1C(=O)[C@H](c2ccc(OCc3ccccc3)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.CN1C(=O)[C@H](c2ccc3c(c2)OCO3)[C@@](C)(c2nc(Br)cs2)N=C1N
InChIInChI=1S/2C26H24N4O2.C16H15BrN4O3S.C14H15N5O2/c2*1-26(21-10-6-9-19(15-21)16-27)23(24(31)30(2)25(28)29-26)20-11-13-22(14-12-20)32-17-18-7-4-3-5-8-18;1-16(14-19-11(17)6-25-14)12(13(22)21(2)15(18)20-16)8-3-4-9-10(5-8)24-7-23-9;1-14(6-12(20)19(2)13(15)18-14)11-8-16-7-9(17-11)10-4-3-5-21-10/h2*3-15,23H,17H2,1-2H3,(H2,28,29);3-6,12H,7H2,1-2H3,(H2,18,20);3-5,7-8H,6H2,1-2H3,(H2,15,18)/t23-,26+;23-,26-;12-,16-;14-/m0100/s1
InChIKeyGTHQFHMBOLWALY-QRLDVCDVSA-N
XLogP11.39
TPSA371.07 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001557.61
LogP ≤ 511.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Analyze (5R,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(4-bromo-1,3-thiazol-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-phenylmethoxyphenyl)-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-phenylmethoxyphenyl)-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-6-[6-(furan-2-yl)pyrazin-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(4-bromo-1,3-thiazol-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-phenylmethoxyphenyl)-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-phenylmethoxyphenyl)-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-6-[6-(furan-2-yl)pyrazin-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (5R,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(4-bromo-1,3-thiazol-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-phenylmethoxyphenyl)-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-phenylmethoxyphenyl)-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-6-[6-(furan-2-yl)pyrazin-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 158359635) is (5R,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(4-bromo-1,3-thiazol-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-phenylmethoxyphenyl)-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-phenylmethoxyphenyl)-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-6-[6-(furan-2-yl)pyrazin-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (5R,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(4-bromo-1,3-thiazol-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-phenylmethoxyphenyl)-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-phenylmethoxyphenyl)-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-6-[6-(furan-2-yl)pyrazin-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (5R,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(4-bromo-1,3-thiazol-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-phenylmethoxyphenyl)-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-phenylmethoxyphenyl)-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-6-[6-(furan-2-yl)pyrazin-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)C[C@@](C)(c2cncc(-c3ccco3)n2)N=C1N.CN1C(=O)[C@@H](c2ccc(OCc3ccccc3)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.CN1C(=O)[C@H](c2ccc(OCc3ccccc3)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.CN1C(=O)[C@H](c2ccc3c(c2)OCO3)[C@@](C)(c2nc(Br)cs2)N=C1N.
What is the InChIKey of (5R,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(4-bromo-1,3-thiazol-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-phenylmethoxyphenyl)-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-phenylmethoxyphenyl)-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-6-[6-(furan-2-yl)pyrazin-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is GTHQFHMBOLWALY-QRLDVCDVSA-N. The full InChI is InChI=1S/2C26H24N4O2.C16H15BrN4O3S.C14H15N5O2/c2*1-26(21-10-6-9-19(15-21)16-27)23(24(31)30(2)25(28)29-26)20-11-13-22(14-12-20)32-17-18-7-4-3-5-8-18;1-16(14-19-11(17)6-25-14)12(13(22)21(2)15(18)20-16)8-3-4-9-10(5-8)24-7-23-9;1-14(6-12(20)19(2)13(15)18-14)11-8-16-7-9(17-11)10-4-3-5-21-10/h2*3-15,23H,17H2,1-2H3,(H2,28,29);3-6,12H,7H2,1-2H3,(H2,18,20);3-5,7-8H,6H2,1-2H3,(H2,15,18)/t23-,26+;23-,26-;12-,16-;14-/m0100/s1.
What are the key properties of (5R,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(4-bromo-1,3-thiazol-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-phenylmethoxyphenyl)-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-phenylmethoxyphenyl)-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-6-[6-(furan-2-yl)pyrazin-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(5R,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(4-bromo-1,3-thiazol-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-phenylmethoxyphenyl)-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-phenylmethoxyphenyl)-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-6-[6-(furan-2-yl)pyrazin-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 1557.61 g/mol, XLogP of 11.39, 14 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(4-bromo-1,3-thiazol-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-phenylmethoxyphenyl)-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-phenylmethoxyphenyl)-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-6-[6-(furan-2-yl)pyrazin-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 158359635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).