methyl 2-[6-oxo-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate

C20H21N3O4S — CID 135780715

About methyl 2-[6-oxo-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate

methyl 2-[6-oxo-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate (PubChem CID 135780715) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is methyl 2-[6-oxo-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-oxo-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
• PubChem CID: 135780715
• Molecular Formula: C20H21N3O4S
• Molecular Weight: 399.47 g/mol
• Exact Mass: 399.13
• IUPAC Name: methyl 2-[6-oxo-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
• SMILES: COC(=O)Cc1cc(=O)[nH]c(SCC(=O)N2CC=C(c3ccccc3)CC2)n1
• InChI: InChI=1S/C20H21N3O4S/c1-27-19(26)12-16-11-17(24)22-20(21-16)28-13-18(25)23-9-7-15(8-10-23)14-5-3-2-4-6-14/h2-7,11H,8-10,12-13H2,1H3,(H,21,22,24)
• InChIKey: GSBWAGUQFBPHSP-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 92.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.47
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-oxo-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate?

The IUPAC name of methyl 2-[6-oxo-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate (CID 135780715) is methyl 2-[6-oxo-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate.

What is the SMILES notation for methyl 2-[6-oxo-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate?

The canonical SMILES for methyl 2-[6-oxo-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(SCC(=O)N2CC=C(c3ccccc3)CC2)n1.

What is the InChIKey of methyl 2-[6-oxo-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate?

The InChIKey is GSBWAGUQFBPHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-27-19(26)12-16-11-17(24)22-20(21-16)28-13-18(25)23-9-7-15(8-10-23)14-5-3-2-4-6-14/h2-7,11H,8-10,12-13H2,1H3,(H,21,22,24).

What are the key properties of methyl 2-[6-oxo-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate?

methyl 2-[6-oxo-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate has a molecular weight of 399.47 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-oxo-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135780715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).