methyl 2-[2-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate

C19H23N3O4S — CID 135597104

About methyl 2-[2-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate

methyl 2-[2-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135597104) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is methyl 2-[2-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
• PubChem CID: 135597104
• Molecular Formula: C19H23N3O4S
• Molecular Weight: 389.48 g/mol
• Exact Mass: 389.14
• IUPAC Name: methyl 2-[2-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
• SMILES: CC[C@H](NC(=O)CSc1nc(CC(=O)OC)cc(=O)[nH]1)c1ccc(C)cc1
• InChI: InChI=1S/C19H23N3O4S/c1-4-15(13-7-5-12(2)6-8-13)21-17(24)11-27-19-20-14(9-16(23)22-19)10-18(25)26-3/h5-9,15H,4,10-11H2,1-3H3,(H,21,24)(H,20,22,23)/t15-/m0/s1
• InChIKey: SVHTVSGORRDHEP-HNNXBMFYSA-N
• XLogP: 2.15
• TPSA: 101.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.48
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?

The IUPAC name of methyl 2-[2-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135597104) is methyl 2-[2-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.

What is the SMILES notation for methyl 2-[2-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?

The canonical SMILES for methyl 2-[2-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is CC[C@H](NC(=O)CSc1nc(CC(=O)OC)cc(=O)[nH]1)c1ccc(C)cc1.

What is the InChIKey of methyl 2-[2-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?

The InChIKey is SVHTVSGORRDHEP-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-4-15(13-7-5-12(2)6-8-13)21-17(24)11-27-19-20-14(9-16(23)22-19)10-18(25)26-3/h5-9,15H,4,10-11H2,1-3H3,(H,21,24)(H,20,22,23)/t15-/m0/s1.

What are the key properties of methyl 2-[2-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?

methyl 2-[2-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 389.48 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135597104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).