3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N,N-dipropylbenzamide;(5S,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-pyridin-4-yl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-pyridin-4-yl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-methylthiophen-3-yl]pyridine-3-carbonitrile;5-[5-[(4R,5S)-2-amino-5-iodo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4R,5R)-2-amino-5-iodo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile

C120H127F4I2N25O7S4 — CID 162035175

About 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N,N-dipropylbenzamide;(5S,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-pyridin-4-yl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-pyridin-4-yl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-methylthiophen-3-yl]pyridine-3-carbonitrile;5-[5-[(4R,5S)-2-amino-5-iodo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4R,5R)-2-amino-5-iodo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile

3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N,N-dipropylbenzamide;(5S,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-pyridin-4-yl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-pyridin-4-yl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-methylthiophen-3-yl]pyridine-3-carbonitrile;5-[5-[(4R,5S)-2-amino-5-iodo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4R,5R)-2-amino-5-iodo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 162035175) has the molecular formula C120H127F4I2N25O7S4 and a molecular weight of 2489.57 g/mol. Its IUPAC name is 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N,N-dipropylbenzamide;(5S,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-pyridin-4-yl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-pyridin-4-yl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-methylthiophen-3-yl]pyridine-3-carbonitrile;5-[5-[(4R,5S)-2-amino-5-iodo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4R,5R)-2-amino-5-iodo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N,N-dipropylbenzamide;(5S,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-pyridin-4-yl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-pyridin-4-yl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-methylthiophen-3-yl]pyridine-3-carbonitrile;5-[5-[(4R,5S)-2-amino-5-iodo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4R,5R)-2-amino-5-iodo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile
• PubChem CID: 162035175
• Molecular Formula: C120H127F4I2N25O7S4
• Molecular Weight: 2489.57 g/mol
• Exact Mass: 2487.73
• IUPAC Name: 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N,N-dipropylbenzamide;(5S,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-pyridin-4-yl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-pyridin-4-yl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-methylthiophen-3-yl]pyridine-3-carbonitrile;5-[5-[(4R,5S)-2-amino-5-iodo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4R,5R)-2-amino-5-iodo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile
• SMILES: CCCN(CCC)C(=O)c1cccc(CN2C(=O)C[C@@](C)(c3ccc4sccc4c3)N=C2N)c1.CN1C(=O)[C@@H](I)[C@@](C)(c2scc(-c3ccc(F)c(C#N)c3)c2F)N=C1N.CN1C(=O)[C@@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2ccncc2)N=C1N.CN1C(=O)[C@H](I)[C@@](C)(c2scc(-c3ccc(F)c(C#N)c3)c2F)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2ccncc2)N=C1N.Cc1c(-c2cncc(C#N)c2)csc1[C@]1(C)CC(=O)N(C)C(N)=N1
• InChI: InChI=1S/C27H32N4O2S.2C21H26N4O.2C17H13F2IN4OS.C17H17N5OS/c1-4-12-30(13-5-2)25(33)21-8-6-7-19(15-21)18-31-24(32)17-27(3,29-26(31)28)22-9-10-23-20(16-22)11-14-34-23;2*1-20(2,3)15-8-6-14(7-9-15)17-18(26)25(5)19(22)24-21(17,4)16-10-12-23-13-11-16;2*1-17(13(20)15(25)24(2)16(22)23-17)14-12(19)10(7-26-14)8-3-4-11(18)9(5-8)6-21;1-10-13(12-4-11(6-18)7-20-8-12)9-24-15(10)17(2)5-14(23)22(3)16(19)21-17/h6-11,14-16H,4-5,12-13,17-18H2,1-3H3,(H2,28,29);2*6-13,17H,1-5H3,(H2,22,24);2*3-5,7,13H,1-2H3,(H2,22,23);4,7-9H,5H2,1-3H3,(H2,19,21)/t27-;17-,21+;17-,21-;13-,17+;13-,17-;17-/m001100/s1
• InChIKey: YWNZASMVBHWVPJ-HJEYUGSQSA-N
• XLogP: 20.58
• TPSA: 482.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 18
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2489.57
LogP ≤ 5	20.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N,N-dipropylbenzamide;(5S,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-pyridin-4-yl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-pyridin-4-yl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-methylthiophen-3-yl]pyridine-3-carbonitrile;5-[5-[(4R,5S)-2-amino-5-iodo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4R,5R)-2-amino-5-iodo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile?

The IUPAC name of 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N,N-dipropylbenzamide;(5S,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-pyridin-4-yl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-pyridin-4-yl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-methylthiophen-3-yl]pyridine-3-carbonitrile;5-[5-[(4R,5S)-2-amino-5-iodo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4R,5R)-2-amino-5-iodo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile (CID 162035175) is 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N,N-dipropylbenzamide;(5S,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-pyridin-4-yl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-pyridin-4-yl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-methylthiophen-3-yl]pyridine-3-carbonitrile;5-[5-[(4R,5S)-2-amino-5-iodo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4R,5R)-2-amino-5-iodo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N,N-dipropylbenzamide;(5S,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-pyridin-4-yl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-pyridin-4-yl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-methylthiophen-3-yl]pyridine-3-carbonitrile;5-[5-[(4R,5S)-2-amino-5-iodo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4R,5R)-2-amino-5-iodo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile?

The canonical SMILES for 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N,N-dipropylbenzamide;(5S,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-pyridin-4-yl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-pyridin-4-yl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-methylthiophen-3-yl]pyridine-3-carbonitrile;5-[5-[(4R,5S)-2-amino-5-iodo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4R,5R)-2-amino-5-iodo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile is CCCN(CCC)C(=O)c1cccc(CN2C(=O)C[C@@](C)(c3ccc4sccc4c3)N=C2N)c1.CN1C(=O)[C@@H](I)[C@@](C)(c2scc(-c3ccc(F)c(C#N)c3)c2F)N=C1N.CN1C(=O)[C@@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2ccncc2)N=C1N.CN1C(=O)[C@H](I)[C@@](C)(c2scc(-c3ccc(F)c(C#N)c3)c2F)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2ccncc2)N=C1N.Cc1c(-c2cncc(C#N)c2)csc1[C@]1(C)CC(=O)N(C)C(N)=N1.

What is the InChIKey of 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N,N-dipropylbenzamide;(5S,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-pyridin-4-yl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-pyridin-4-yl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-methylthiophen-3-yl]pyridine-3-carbonitrile;5-[5-[(4R,5S)-2-amino-5-iodo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4R,5R)-2-amino-5-iodo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile?

The InChIKey is YWNZASMVBHWVPJ-HJEYUGSQSA-N. The full InChI is InChI=1S/C27H32N4O2S.2C21H26N4O.2C17H13F2IN4OS.C17H17N5OS/c1-4-12-30(13-5-2)25(33)21-8-6-7-19(15-21)18-31-24(32)17-27(3,29-26(31)28)22-9-10-23-20(16-22)11-14-34-23;2*1-20(2,3)15-8-6-14(7-9-15)17-18(26)25(5)19(22)24-21(17,4)16-10-12-23-13-11-16;2*1-17(13(20)15(25)24(2)16(22)23-17)14-12(19)10(7-26-14)8-3-4-11(18)9(5-8)6-21;1-10-13(12-4-11(6-18)7-20-8-12)9-24-15(10)17(2)5-14(23)22(3)16(19)21-17/h6-11,14-16H,4-5,12-13,17-18H2,1-3H3,(H2,28,29);2*6-13,17H,1-5H3,(H2,22,24);2*3-5,7,13H,1-2H3,(H2,22,23);4,7-9H,5H2,1-3H3,(H2,19,21)/t27-;17-,21+;17-,21-;13-,17+;13-,17-;17-/m001100/s1.

What are the key properties of 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N,N-dipropylbenzamide;(5S,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-pyridin-4-yl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-pyridin-4-yl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-methylthiophen-3-yl]pyridine-3-carbonitrile;5-[5-[(4R,5S)-2-amino-5-iodo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4R,5R)-2-amino-5-iodo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile?

3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N,N-dipropylbenzamide;(5S,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-pyridin-4-yl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-pyridin-4-yl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-methylthiophen-3-yl]pyridine-3-carbonitrile;5-[5-[(4R,5S)-2-amino-5-iodo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4R,5R)-2-amino-5-iodo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 2489.57 g/mol, XLogP of 20.58, 18 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N,N-dipropylbenzamide;(5S,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-pyridin-4-yl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-pyridin-4-yl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-methylthiophen-3-yl]pyridine-3-carbonitrile;5-[5-[(4R,5S)-2-amino-5-iodo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4R,5R)-2-amino-5-iodo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 162035175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).