2-[[5-(dimethylamino)-3-propan-2-ylimidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C16H23N5OS — CID 172593138

About 2-[[5-(dimethylamino)-3-propan-2-ylimidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-[[5-(dimethylamino)-3-propan-2-ylimidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 172593138) has the molecular formula C16H23N5OS and a molecular weight of 333.46 g/mol. Its IUPAC name is 2-[[5-(dimethylamino)-3-propan-2-ylimidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[5-(dimethylamino)-3-propan-2-ylimidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
• PubChem CID: 172593138
• Molecular Formula: C16H23N5OS
• Molecular Weight: 333.46 g/mol
• Exact Mass: 333.16
• IUPAC Name: 2-[[5-(dimethylamino)-3-propan-2-ylimidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
• SMILES: CC(C)n1cnc(N(C)C)c1CSc1nc2c(c(=O)[nH]1)CCC2
• InChI: InChI=1S/C16H23N5OS/c1-10(2)21-9-17-14(20(3)4)13(21)8-23-16-18-12-7-5-6-11(12)15(22)19-16/h9-10H,5-8H2,1-4H3,(H,18,19,22)
• InChIKey: ZGGIYGFGLNGUBQ-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.46
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(dimethylamino)-3-propan-2-ylimidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?

The IUPAC name of 2-[[5-(dimethylamino)-3-propan-2-ylimidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 172593138) is 2-[[5-(dimethylamino)-3-propan-2-ylimidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

What is the SMILES notation for 2-[[5-(dimethylamino)-3-propan-2-ylimidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?

The canonical SMILES for 2-[[5-(dimethylamino)-3-propan-2-ylimidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is CC(C)n1cnc(N(C)C)c1CSc1nc2c(c(=O)[nH]1)CCC2.

What is the InChIKey of 2-[[5-(dimethylamino)-3-propan-2-ylimidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?

The InChIKey is ZGGIYGFGLNGUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5OS/c1-10(2)21-9-17-14(20(3)4)13(21)8-23-16-18-12-7-5-6-11(12)15(22)19-16/h9-10H,5-8H2,1-4H3,(H,18,19,22).

What are the key properties of 2-[[5-(dimethylamino)-3-propan-2-ylimidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?

2-[[5-(dimethylamino)-3-propan-2-ylimidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 333.46 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(dimethylamino)-3-propan-2-ylimidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 172593138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).