5,6-dimethyl-2-[(1S)-1-[4-(2-methylanilino)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one

C22H28N4OS — CID 52506824

About 5,6-dimethyl-2-[(1S)-1-[4-(2-methylanilino)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-[(1S)-1-[4-(2-methylanilino)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 52506824) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is 5,6-dimethyl-2-[(1S)-1-[4-(2-methylanilino)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5,6-dimethyl-2-[(1S)-1-[4-(2-methylanilino)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 52506824
• Molecular Formula: C22H28N4OS
• Molecular Weight: 396.56 g/mol
• Exact Mass: 396.20
• IUPAC Name: 5,6-dimethyl-2-[(1S)-1-[4-(2-methylanilino)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: Cc1ccccc1NC1CCN([C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)CC1
• InChI: InChI=1S/C22H28N4OS/c1-13-7-5-6-8-18(13)23-17-9-11-26(12-10-17)15(3)20-24-21(27)19-14(2)16(4)28-22(19)25-20/h5-8,15,17,23H,9-12H2,1-4H3,(H,24,25,27)/t15-/m0/s1
• InChIKey: NKUQIXATSBPNNS-HNNXBMFYSA-N
• XLogP: 4.55
• TPSA: 61.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.56
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[(1S)-1-[4-(2-methylanilino)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 5,6-dimethyl-2-[(1S)-1-[4-(2-methylanilino)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 52506824) is 5,6-dimethyl-2-[(1S)-1-[4-(2-methylanilino)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5,6-dimethyl-2-[(1S)-1-[4-(2-methylanilino)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5,6-dimethyl-2-[(1S)-1-[4-(2-methylanilino)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccccc1NC1CCN([C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)CC1.

What is the InChIKey of 5,6-dimethyl-2-[(1S)-1-[4-(2-methylanilino)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is NKUQIXATSBPNNS-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-13-7-5-6-8-18(13)23-17-9-11-26(12-10-17)15(3)20-24-21(27)19-14(2)16(4)28-22(19)25-20/h5-8,15,17,23H,9-12H2,1-4H3,(H,24,25,27)/t15-/m0/s1.

What are the key properties of 5,6-dimethyl-2-[(1S)-1-[4-(2-methylanilino)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?

5,6-dimethyl-2-[(1S)-1-[4-(2-methylanilino)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 396.56 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dimethyl-2-[(1S)-1-[4-(2-methylanilino)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 52506824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).