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

C28H34F2N6O6S — CID 67527692

IUPAC[2-[[2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonyl-ethylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate
SMILESCCC(=O)Oc1c(Nc2nc(N(CC)CC)ncc2N(CC)S(=O)(=O)c2ccc(F)c(F)c2)cccc1OC(=O)N(C)C
InChIInChI=1S/C28H34F2N6O6S/c1-7-24(37)42-25-21(12-11-13-23(25)41-28(38)34(5)6)32-26-22(17-31-27(33-26)35(8-2)9-3)36(10-4)43(39,40)18-14-15-19(29)20(30)16-18/h11-17H,7-10H2,1-6H3,(H,31,32,33)
InChIKeyMOOIHQGHESNQRL-UHFFFAOYSA-N
MW620.68 g/mol
LogP4.94
Rot. Bonds12

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

[2-[[2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonyl-ethylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate (PubChem CID 67527692) has the molecular formula C28H34F2N6O6S and a molecular weight of 620.68 g/mol. Its IUPAC name is [2-[[2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonyl-ethylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate.

Molecular Properties

Compound Name[2-[[2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonyl-ethylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate
PubChem CID67527692
Molecular FormulaC28H34F2N6O6S
Molecular Weight620.68 g/mol
Exact Mass620.22
IUPAC Name[2-[[2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonyl-ethylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate
SMILESCCC(=O)Oc1c(Nc2nc(N(CC)CC)ncc2N(CC)S(=O)(=O)c2ccc(F)c(F)c2)cccc1OC(=O)N(C)C
InChIInChI=1S/C28H34F2N6O6S/c1-7-24(37)42-25-21(12-11-13-23(25)41-28(38)34(5)6)32-26-22(17-31-27(33-26)35(8-2)9-3)36(10-4)43(39,40)18-14-15-19(29)20(30)16-18/h11-17H,7-10H2,1-6H3,(H,31,32,33)
InChIKeyMOOIHQGHESNQRL-UHFFFAOYSA-N
XLogP4.94
TPSA134.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.68
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonyl-ethylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate?
The IUPAC name of [2-[[2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonyl-ethylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate (CID 67527692) is [2-[[2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonyl-ethylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate.
What is the SMILES notation for [2-[[2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonyl-ethylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate?
The canonical SMILES for [2-[[2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonyl-ethylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate is CCC(=O)Oc1c(Nc2nc(N(CC)CC)ncc2N(CC)S(=O)(=O)c2ccc(F)c(F)c2)cccc1OC(=O)N(C)C.
What is the InChIKey of [2-[[2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonyl-ethylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate?
The InChIKey is MOOIHQGHESNQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N6O6S/c1-7-24(37)42-25-21(12-11-13-23(25)41-28(38)34(5)6)32-26-22(17-31-27(33-26)35(8-2)9-3)36(10-4)43(39,40)18-14-15-19(29)20(30)16-18/h11-17H,7-10H2,1-6H3,(H,31,32,33).
What are the key properties of [2-[[2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonyl-ethylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate?
[2-[[2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonyl-ethylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate has a molecular weight of 620.68 g/mol, XLogP of 4.94, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonyl-ethylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate is sourced from PubChem (CID 67527692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).