3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-ethynylbenzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(3R,4S)-6-imino-1,3-dimethyl-4-[5-methyl-4-(3-prop-1-ynylphenyl)thiophen-2-yl]piperidin-2-one;(3R,4S)-6-imino-1,3-dimethyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]piperidin-2-one

C115H113FN20O6S5 — CID 158604585

About 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-ethynylbenzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(3R,4S)-6-imino-1,3-dimethyl-4-[5-methyl-4-(3-prop-1-ynylphenyl)thiophen-2-yl]piperidin-2-one;(3R,4S)-6-imino-1,3-dimethyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]piperidin-2-one

3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-ethynylbenzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(3R,4S)-6-imino-1,3-dimethyl-4-[5-methyl-4-(3-prop-1-ynylphenyl)thiophen-2-yl]piperidin-2-one;(3R,4S)-6-imino-1,3-dimethyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]piperidin-2-one (PubChem CID 158604585) has the molecular formula C115H113FN20O6S5 and a molecular weight of 2050.64 g/mol. Its IUPAC name is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-ethynylbenzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(3R,4S)-6-imino-1,3-dimethyl-4-[5-methyl-4-(3-prop-1-ynylphenyl)thiophen-2-yl]piperidin-2-one;(3R,4S)-6-imino-1,3-dimethyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]piperidin-2-one.

Molecular Properties

• Compound Name: 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-ethynylbenzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(3R,4S)-6-imino-1,3-dimethyl-4-[5-methyl-4-(3-prop-1-ynylphenyl)thiophen-2-yl]piperidin-2-one;(3R,4S)-6-imino-1,3-dimethyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]piperidin-2-one
• PubChem CID: 158604585
• Molecular Formula: C115H113FN20O6S5
• Molecular Weight: 2050.64 g/mol
• Exact Mass: 2048.77
• IUPAC Name: 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-ethynylbenzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(3R,4S)-6-imino-1,3-dimethyl-4-[5-methyl-4-(3-prop-1-ynylphenyl)thiophen-2-yl]piperidin-2-one;(3R,4S)-6-imino-1,3-dimethyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]piperidin-2-one
• SMILES: C#Cc1cc(C#N)cc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.CC#Cc1cccc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.CC#Cc1cccc(-n2cc([C@]3(C)CC(=O)N(C)C(N)=N3)cn2)c1.CC#Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3F)c2)c1.[H]/N=C1\C[C@H](c2cc(-c3cccc(C#CC)c3)c(C)s2)[C@@H](C)C(=O)N1C.[H]/N=C1\C[C@H](c2cc(-c3cccc(C#CC)c3)cs2)[C@@H](C)C(=O)N1C
• InChI: InChI=1S/C21H22N2OS.C20H20N2OS.C19H16N4OS.C19H19N3OS.C18H17FN4OS.C18H19N5O/c1-5-7-15-8-6-9-16(10-15)18-11-19(25-14(18)3)17-12-20(22)23(4)21(24)13(17)2;1-4-6-14-7-5-8-15(9-14)16-10-18(24-12-16)17-11-19(21)22(3)20(23)13(17)2;1-4-12-5-13(10-20)7-14(6-12)15-8-16(25-11-15)19(2)9-17(24)23(3)18(21)22-19;1-4-6-13-7-5-8-14(9-13)15-10-16(24-12-15)19(2)11-17(23)22(3)18(20)21-19;1-4-5-11-6-12(9-21-8-11)13-7-14(25-10-13)18(2)15(19)16(24)23(3)17(20)22-18;1-4-6-13-7-5-8-15(9-13)23-12-14(11-20-23)18(2)10-16(24)22(3)17(19)21-18/h6,8-11,13,17,22H,12H2,1-4H3;5,7-10,12-13,17,21H,11H2,1-3H3;1,5-8,11H,9H2,2-3H3,(H2,21,22);5,7-10,12H,11H2,1-3H3,(H2,20,21);6-10,15H,1-3H3,(H2,20,22);5,7-9,11-12H,10H2,1-3H3,(H2,19,21)/b22-20+;21-19+;;;;/t2*13-,17+;2*19-;15-,18+;18-/m110000/s1
• InChIKey: HWBBWGRZKHLRFM-LIPHKLJFSA-N
• XLogP: 19.00
• TPSA: 377.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 12
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2050.64
LogP ≤ 5	19.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-ethynylbenzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(3R,4S)-6-imino-1,3-dimethyl-4-[5-methyl-4-(3-prop-1-ynylphenyl)thiophen-2-yl]piperidin-2-one;(3R,4S)-6-imino-1,3-dimethyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]piperidin-2-one?

The IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-ethynylbenzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(3R,4S)-6-imino-1,3-dimethyl-4-[5-methyl-4-(3-prop-1-ynylphenyl)thiophen-2-yl]piperidin-2-one;(3R,4S)-6-imino-1,3-dimethyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]piperidin-2-one (CID 158604585) is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-ethynylbenzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(3R,4S)-6-imino-1,3-dimethyl-4-[5-methyl-4-(3-prop-1-ynylphenyl)thiophen-2-yl]piperidin-2-one;(3R,4S)-6-imino-1,3-dimethyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]piperidin-2-one.

What is the SMILES notation for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-ethynylbenzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(3R,4S)-6-imino-1,3-dimethyl-4-[5-methyl-4-(3-prop-1-ynylphenyl)thiophen-2-yl]piperidin-2-one;(3R,4S)-6-imino-1,3-dimethyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]piperidin-2-one?

The canonical SMILES for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-ethynylbenzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(3R,4S)-6-imino-1,3-dimethyl-4-[5-methyl-4-(3-prop-1-ynylphenyl)thiophen-2-yl]piperidin-2-one;(3R,4S)-6-imino-1,3-dimethyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]piperidin-2-one is C#Cc1cc(C#N)cc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.CC#Cc1cccc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.CC#Cc1cccc(-n2cc([C@]3(C)CC(=O)N(C)C(N)=N3)cn2)c1.CC#Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3F)c2)c1.[H]/N=C1\C[C@H](c2cc(-c3cccc(C#CC)c3)c(C)s2)[C@@H](C)C(=O)N1C.[H]/N=C1\C[C@H](c2cc(-c3cccc(C#CC)c3)cs2)[C@@H](C)C(=O)N1C.

What is the InChIKey of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-ethynylbenzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(3R,4S)-6-imino-1,3-dimethyl-4-[5-methyl-4-(3-prop-1-ynylphenyl)thiophen-2-yl]piperidin-2-one;(3R,4S)-6-imino-1,3-dimethyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]piperidin-2-one?

The InChIKey is HWBBWGRZKHLRFM-LIPHKLJFSA-N. The full InChI is InChI=1S/C21H22N2OS.C20H20N2OS.C19H16N4OS.C19H19N3OS.C18H17FN4OS.C18H19N5O/c1-5-7-15-8-6-9-16(10-15)18-11-19(25-14(18)3)17-12-20(22)23(4)21(24)13(17)2;1-4-6-14-7-5-8-15(9-14)16-10-18(24-12-16)17-11-19(21)22(3)20(23)13(17)2;1-4-12-5-13(10-20)7-14(6-12)15-8-16(25-11-15)19(2)9-17(24)23(3)18(21)22-19;1-4-6-13-7-5-8-14(9-13)15-10-16(24-12-15)19(2)11-17(23)22(3)18(20)21-19;1-4-5-11-6-12(9-21-8-11)13-7-14(25-10-13)18(2)15(19)16(24)23(3)17(20)22-18;1-4-6-13-7-5-8-15(9-13)23-12-14(11-20-23)18(2)10-16(24)22(3)17(19)21-18/h6,8-11,13,17,22H,12H2,1-4H3;5,7-10,12-13,17,21H,11H2,1-3H3;1,5-8,11H,9H2,2-3H3,(H2,21,22);5,7-10,12H,11H2,1-3H3,(H2,20,21);6-10,15H,1-3H3,(H2,20,22);5,7-9,11-12H,10H2,1-3H3,(H2,19,21)/b22-20+;21-19+;;;;/t2*13-,17+;2*19-;15-,18+;18-/m110000/s1.

What are the key properties of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-ethynylbenzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(3R,4S)-6-imino-1,3-dimethyl-4-[5-methyl-4-(3-prop-1-ynylphenyl)thiophen-2-yl]piperidin-2-one;(3R,4S)-6-imino-1,3-dimethyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]piperidin-2-one?

3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-ethynylbenzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(3R,4S)-6-imino-1,3-dimethyl-4-[5-methyl-4-(3-prop-1-ynylphenyl)thiophen-2-yl]piperidin-2-one;(3R,4S)-6-imino-1,3-dimethyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]piperidin-2-one has a molecular weight of 2050.64 g/mol, XLogP of 19.00, 12 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-ethynylbenzonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(3R,4S)-6-imino-1,3-dimethyl-4-[5-methyl-4-(3-prop-1-ynylphenyl)thiophen-2-yl]piperidin-2-one;(3R,4S)-6-imino-1,3-dimethyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]piperidin-2-one is sourced from PubChem (CID 158604585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).