4-[1-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]-3-(ethenylamino)propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one

C28H30N4O4S — CID 146446502

About 4-[1-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]-3-(ethenylamino)propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one

4-[1-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]-3-(ethenylamino)propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one (PubChem CID 146446502) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is 4-[1-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]-3-(ethenylamino)propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[1-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]-3-(ethenylamino)propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one
• PubChem CID: 146446502
• Molecular Formula: C28H30N4O4S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.20
• IUPAC Name: 4-[1-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]-3-(ethenylamino)propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one
• SMILES: C=CNCC(Cc1ccc(C#Cc2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1)c1nc[nH]c(=O)c1O
• InChI: InChI=1S/C28H30N4O4S/c1-2-29-18-25(26-27(33)28(34)31-20-30-26)17-23-9-5-21(6-10-23)3-4-22-7-11-24(12-8-22)19-32-13-15-37(35,36)16-14-32/h2,5-12,20,25,29,33H,1,13-19H2,(H,30,31,34)
• InChIKey: SQFPXDSFJDXVFO-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 115.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]-3-(ethenylamino)propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one?

The IUPAC name of 4-[1-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]-3-(ethenylamino)propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one (CID 146446502) is 4-[1-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]-3-(ethenylamino)propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one.

What is the SMILES notation for 4-[1-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]-3-(ethenylamino)propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one?

The canonical SMILES for 4-[1-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]-3-(ethenylamino)propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one is C=CNCC(Cc1ccc(C#Cc2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1)c1nc[nH]c(=O)c1O.

What is the InChIKey of 4-[1-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]-3-(ethenylamino)propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one?

The InChIKey is SQFPXDSFJDXVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-2-29-18-25(26-27(33)28(34)31-20-30-26)17-23-9-5-21(6-10-23)3-4-22-7-11-24(12-8-22)19-32-13-15-37(35,36)16-14-32/h2,5-12,20,25,29,33H,1,13-19H2,(H,30,31,34).

What are the key properties of 4-[1-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]-3-(ethenylamino)propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one?

4-[1-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]-3-(ethenylamino)propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one has a molecular weight of 518.64 g/mol, XLogP of 2.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]-3-(ethenylamino)propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 146446502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).