diethyl 2-[2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]propanedioate

C25H30Cl2N4O6S — CID 59009209

About diethyl 2-[2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]propanedioate

diethyl 2-[2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]propanedioate (PubChem CID 59009209) has the molecular formula C25H30Cl2N4O6S and a molecular weight of 585.51 g/mol. Its IUPAC name is diethyl 2-[2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]propanedioate
• PubChem CID: 59009209
• Molecular Formula: C25H30Cl2N4O6S
• Molecular Weight: 585.51 g/mol
• Exact Mass: 584.13
• IUPAC Name: diethyl 2-[2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]propanedioate
• SMILES: CCOC(=O)C(C(=O)OCC)c1ccnc(SCC(=O)NC[C@H]2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)n1
• InChI: InChI=1S/C25H30Cl2N4O6S/c1-3-35-23(33)22(24(34)36-4-2)20-7-8-28-25(30-20)38-15-21(32)29-12-17-14-31(9-10-37-17)13-16-5-6-18(26)19(27)11-16/h5-8,11,17,22H,3-4,9-10,12-15H2,1-2H3,(H,29,32)/t17-/m0/s1
• InChIKey: LOKLYOLJVUWMGZ-KRWDZBQOSA-N
• XLogP: 3.10
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.51
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]propanedioate?

The IUPAC name of diethyl 2-[2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]propanedioate (CID 59009209) is diethyl 2-[2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]propanedioate.

What is the SMILES notation for diethyl 2-[2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]propanedioate?

The canonical SMILES for diethyl 2-[2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]propanedioate is CCOC(=O)C(C(=O)OCC)c1ccnc(SCC(=O)NC[C@H]2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)n1.

What is the InChIKey of diethyl 2-[2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]propanedioate?

The InChIKey is LOKLYOLJVUWMGZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H30Cl2N4O6S/c1-3-35-23(33)22(24(34)36-4-2)20-7-8-28-25(30-20)38-15-21(32)29-12-17-14-31(9-10-37-17)13-16-5-6-18(26)19(27)11-16/h5-8,11,17,22H,3-4,9-10,12-15H2,1-2H3,(H,29,32)/t17-/m0/s1.

What are the key properties of diethyl 2-[2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]propanedioate?

diethyl 2-[2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]propanedioate has a molecular weight of 585.51 g/mol, XLogP of 3.10, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]propanedioate is sourced from PubChem (CID 59009209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).