[2-[[5-[(3,5-dichlorophenyl)sulfonyl-methylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate

C27H32Cl2N6O6S — CID 67528915

About [2-[[5-[(3,5-dichlorophenyl)sulfonyl-methylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate

[2-[[5-[(3,5-dichlorophenyl)sulfonyl-methylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate (PubChem CID 67528915) has the molecular formula C27H32Cl2N6O6S and a molecular weight of 639.56 g/mol. Its IUPAC name is [2-[[5-[(3,5-dichlorophenyl)sulfonyl-methylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate.

Molecular Properties

• Compound Name: [2-[[5-[(3,5-dichlorophenyl)sulfonyl-methylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate
• PubChem CID: 67528915
• Molecular Formula: C27H32Cl2N6O6S
• Molecular Weight: 639.56 g/mol
• Exact Mass: 638.15
• IUPAC Name: [2-[[5-[(3,5-dichlorophenyl)sulfonyl-methylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate
• SMILES: CCC(=O)Oc1c(Nc2nc(N(CC)CC)ncc2N(C)S(=O)(=O)c2cc(Cl)cc(Cl)c2)cccc1OC(=O)N(C)C
• InChI: InChI=1S/C27H32Cl2N6O6S/c1-7-23(36)41-24-20(11-10-12-22(24)40-27(37)33(4)5)31-25-21(16-30-26(32-25)35(8-2)9-3)34(6)42(38,39)19-14-17(28)13-18(29)15-19/h10-16H,7-9H2,1-6H3,(H,30,31,32)
• InChIKey: LFDCZKASELHHNB-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 134.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.56
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[5-[(3,5-dichlorophenyl)sulfonyl-methylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate?

The IUPAC name of [2-[[5-[(3,5-dichlorophenyl)sulfonyl-methylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate (CID 67528915) is [2-[[5-[(3,5-dichlorophenyl)sulfonyl-methylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate.

What is the SMILES notation for [2-[[5-[(3,5-dichlorophenyl)sulfonyl-methylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate?

The canonical SMILES for [2-[[5-[(3,5-dichlorophenyl)sulfonyl-methylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate is CCC(=O)Oc1c(Nc2nc(N(CC)CC)ncc2N(C)S(=O)(=O)c2cc(Cl)cc(Cl)c2)cccc1OC(=O)N(C)C.

What is the InChIKey of [2-[[5-[(3,5-dichlorophenyl)sulfonyl-methylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate?

The InChIKey is LFDCZKASELHHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N6O6S/c1-7-23(36)41-24-20(11-10-12-22(24)40-27(37)33(4)5)31-25-21(16-30-26(32-25)35(8-2)9-3)34(6)42(38,39)19-14-17(28)13-18(29)15-19/h10-16H,7-9H2,1-6H3,(H,30,31,32).

What are the key properties of [2-[[5-[(3,5-dichlorophenyl)sulfonyl-methylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate?

[2-[[5-[(3,5-dichlorophenyl)sulfonyl-methylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate has a molecular weight of 639.56 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-[(3,5-dichlorophenyl)sulfonyl-methylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate is sourced from PubChem (CID 67528915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).