2-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-[5-(2-phenylethynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-(5-phenylpyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one

C73H69N19O3S3 — CID 157242702

About 2-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-[5-(2-phenylethynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-(5-phenylpyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one

2-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-[5-(2-phenylethynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-(5-phenylpyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one (PubChem CID 157242702) has the molecular formula C73H69N19O3S3 and a molecular weight of 1356.69 g/mol. Its IUPAC name is 2-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-[5-(2-phenylethynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-(5-phenylpyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-[5-(2-phenylethynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-(5-phenylpyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
• PubChem CID: 157242702
• Molecular Formula: C73H69N19O3S3
• Molecular Weight: 1356.69 g/mol
• Exact Mass: 1355.50
• IUPAC Name: 2-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-[5-(2-phenylethynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-(5-phenylpyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
• SMILES: O=c1cc(-c2cccs2)nc(C2CCCN(Cc3cn(-c4ncc(-c5ccccc5)cn4)cn3)C2)[nH]1.O=c1cc(-c2cccs2)nc(C2CCCN(Cc3cn(-c4ncc(C#Cc5ccccc5)cn4)cn3)C2)[nH]1.O=c1cc(-c2cccs2)nc(C2CCCN(Cc3ncc[nH]3)C2)[nH]1
• InChI: InChI=1S/C29H25N7OS.C27H25N7OS.C17H19N5OS/c37-27-14-25(26-9-5-13-38-26)33-28(34-27)23-8-4-12-35(17-23)18-24-19-36(20-32-24)29-30-15-22(16-31-29)11-10-21-6-2-1-3-7-21;35-25-12-23(24-9-5-11-36-24)31-26(32-25)20-8-4-10-33(15-20)16-22-17-34(18-30-22)27-28-13-21(14-29-27)19-6-2-1-3-7-19;23-16-9-13(14-4-2-8-24-14)20-17(21-16)12-3-1-7-22(10-12)11-15-18-5-6-19-15/h1-3,5-7,9,13-16,19-20,23H,4,8,12,17-18H2,(H,33,34,37);1-3,5-7,9,11-14,17-18,20H,4,8,10,15-16H2,(H,31,32,35);2,4-6,8-9,12H,1,3,7,10-11H2,(H,18,19)(H,20,21,23)
• InChIKey: AVJXSVMDAUVJAS-UHFFFAOYSA-N
• XLogP: 11.38
• TPSA: 262.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1356.69
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-[5-(2-phenylethynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-(5-phenylpyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?

The IUPAC name of 2-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-[5-(2-phenylethynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-(5-phenylpyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one (CID 157242702) is 2-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-[5-(2-phenylethynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-(5-phenylpyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one.

What is the SMILES notation for 2-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-[5-(2-phenylethynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-(5-phenylpyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?

The canonical SMILES for 2-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-[5-(2-phenylethynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-(5-phenylpyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one is O=c1cc(-c2cccs2)nc(C2CCCN(Cc3cn(-c4ncc(-c5ccccc5)cn4)cn3)C2)[nH]1.O=c1cc(-c2cccs2)nc(C2CCCN(Cc3cn(-c4ncc(C#Cc5ccccc5)cn4)cn3)C2)[nH]1.O=c1cc(-c2cccs2)nc(C2CCCN(Cc3ncc[nH]3)C2)[nH]1.

What is the InChIKey of 2-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-[5-(2-phenylethynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-(5-phenylpyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?

The InChIKey is AVJXSVMDAUVJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7OS.C27H25N7OS.C17H19N5OS/c37-27-14-25(26-9-5-13-38-26)33-28(34-27)23-8-4-12-35(17-23)18-24-19-36(20-32-24)29-30-15-22(16-31-29)11-10-21-6-2-1-3-7-21;35-25-12-23(24-9-5-11-36-24)31-26(32-25)20-8-4-10-33(15-20)16-22-17-34(18-30-22)27-28-13-21(14-29-27)19-6-2-1-3-7-19;23-16-9-13(14-4-2-8-24-14)20-17(21-16)12-3-1-7-22(10-12)11-15-18-5-6-19-15/h1-3,5-7,9,13-16,19-20,23H,4,8,12,17-18H2,(H,33,34,37);1-3,5-7,9,11-14,17-18,20H,4,8,10,15-16H2,(H,31,32,35);2,4-6,8-9,12H,1,3,7,10-11H2,(H,18,19)(H,20,21,23).

What are the key properties of 2-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-[5-(2-phenylethynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-(5-phenylpyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?

2-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-[5-(2-phenylethynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-(5-phenylpyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one has a molecular weight of 1356.69 g/mol, XLogP of 11.38, 15 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-[5-(2-phenylethynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-(5-phenylpyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 157242702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).