methyl 2-[2-[1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate

C18H19N3O5S — CID 135813383

About methyl 2-[2-[1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate

methyl 2-[2-[1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135813383) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is methyl 2-[2-[1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
• PubChem CID: 135813383
• Molecular Formula: C18H19N3O5S
• Molecular Weight: 389.43 g/mol
• Exact Mass: 389.10
• IUPAC Name: methyl 2-[2-[1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
• SMILES: COC(=O)Cc1cc(=O)[nH]c(SC(C)C(=O)Nc2cccc(C(C)=O)c2)n1
• InChI: InChI=1S/C18H19N3O5S/c1-10(22)12-5-4-6-13(7-12)19-17(25)11(2)27-18-20-14(8-15(23)21-18)9-16(24)26-3/h4-8,11H,9H2,1-3H3,(H,19,25)(H,20,21,23)
• InChIKey: WWEAQUVYFRNVGU-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 118.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.43
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?

The IUPAC name of methyl 2-[2-[1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135813383) is methyl 2-[2-[1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.

What is the SMILES notation for methyl 2-[2-[1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?

The canonical SMILES for methyl 2-[2-[1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(SC(C)C(=O)Nc2cccc(C(C)=O)c2)n1.

What is the InChIKey of methyl 2-[2-[1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?

The InChIKey is WWEAQUVYFRNVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-10(22)12-5-4-6-13(7-12)19-17(25)11(2)27-18-20-14(8-15(23)21-18)9-16(24)26-3/h4-8,11H,9H2,1-3H3,(H,19,25)(H,20,21,23).

What are the key properties of methyl 2-[2-[1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?

methyl 2-[2-[1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 389.43 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135813383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).