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

C18H21N3O4S — CID 135734670

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

methyl 2-[2-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135734670) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is methyl 2-[2-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
• PubChem CID: 135734670
• Molecular Formula: C18H21N3O4S
• Molecular Weight: 375.45 g/mol
• Exact Mass: 375.13
• IUPAC Name: methyl 2-[2-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
• SMILES: CCc1ccc(NC(=O)[C@@H](C)Sc2nc(CC(=O)OC)cc(=O)[nH]2)cc1
• InChI: InChI=1S/C18H21N3O4S/c1-4-12-5-7-13(8-6-12)19-17(24)11(2)26-18-20-14(9-15(22)21-18)10-16(23)25-3/h5-9,11H,4,10H2,1-3H3,(H,19,24)(H,20,21,22)/t11-/m1/s1
• InChIKey: XHOIBIYODHSHDG-LLVKDONJSA-N
• XLogP: 2.17
• TPSA: 101.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.45
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135734670) is methyl 2-[2-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.

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

The canonical SMILES for methyl 2-[2-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is CCc1ccc(NC(=O)[C@@H](C)Sc2nc(CC(=O)OC)cc(=O)[nH]2)cc1.

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

The InChIKey is XHOIBIYODHSHDG-LLVKDONJSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-4-12-5-7-13(8-6-12)19-17(24)11(2)26-18-20-14(9-15(22)21-18)10-16(23)25-3/h5-9,11H,4,10H2,1-3H3,(H,19,24)(H,20,21,22)/t11-/m1/s1.

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

methyl 2-[2-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 375.45 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135734670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).