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

C17H18FN3O4S — CID 135689709

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

methyl 2-[2-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135689709) has the molecular formula C17H18FN3O4S and a molecular weight of 379.41 g/mol. Its IUPAC name is methyl 2-[2-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
• PubChem CID: 135689709
• Molecular Formula: C17H18FN3O4S
• Molecular Weight: 379.41 g/mol
• Exact Mass: 379.10
• IUPAC Name: methyl 2-[2-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
• SMILES: COC(=O)Cc1cc(=O)[nH]c(S[C@H](C)C(=O)NCc2ccc(F)cc2)n1
• InChI: InChI=1S/C17H18FN3O4S/c1-10(16(24)19-9-11-3-5-12(18)6-4-11)26-17-20-13(7-14(22)21-17)8-15(23)25-2/h3-7,10H,8-9H2,1-2H3,(H,19,24)(H,20,21,22)/t10-/m1/s1
• InChIKey: SUCHYDSMORDOFX-SNVBAGLBSA-N
• XLogP: 1.42
• 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	379.41
LogP ≤ 5	1.42
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-fluorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?

The IUPAC name of methyl 2-[2-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135689709) is methyl 2-[2-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.

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

The canonical SMILES for methyl 2-[2-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(S[C@H](C)C(=O)NCc2ccc(F)cc2)n1.

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

The InChIKey is SUCHYDSMORDOFX-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H18FN3O4S/c1-10(16(24)19-9-11-3-5-12(18)6-4-11)26-17-20-13(7-14(22)21-17)8-15(23)25-2/h3-7,10H,8-9H2,1-2H3,(H,19,24)(H,20,21,22)/t10-/m1/s1.

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

methyl 2-[2-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 379.41 g/mol, XLogP of 1.42, 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-fluorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135689709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).