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

C27H33FN6O6S — CID 67527515

IUPAC[2-[[2-(diethylamino)-5-[(3-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate
SMILESCCC(=O)Oc1c(Nc2nc(N(CC)CC)ncc2N(C)S(=O)(=O)c2cccc(F)c2)cccc1OC(=O)N(C)C
InChIInChI=1S/C27H33FN6O6S/c1-7-23(35)40-24-20(14-11-15-22(24)39-27(36)32(4)5)30-25-21(17-29-26(31-25)34(8-2)9-3)33(6)41(37,38)19-13-10-12-18(28)16-19/h10-17H,7-9H2,1-6H3,(H,29,30,31)
InChIKeyDXRLZIMPKYJFOG-UHFFFAOYSA-N
MW588.66 g/mol
LogP4.41
Rot. Bonds11

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

[2-[[2-(diethylamino)-5-[(3-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate (PubChem CID 67527515) has the molecular formula C27H33FN6O6S and a molecular weight of 588.66 g/mol. Its IUPAC name is [2-[[2-(diethylamino)-5-[(3-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate.

Molecular Properties

Compound Name[2-[[2-(diethylamino)-5-[(3-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate
PubChem CID67527515
Molecular FormulaC27H33FN6O6S
Molecular Weight588.66 g/mol
Exact Mass588.22
IUPAC Name[2-[[2-(diethylamino)-5-[(3-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate
SMILESCCC(=O)Oc1c(Nc2nc(N(CC)CC)ncc2N(C)S(=O)(=O)c2cccc(F)c2)cccc1OC(=O)N(C)C
InChIInChI=1S/C27H33FN6O6S/c1-7-23(35)40-24-20(14-11-15-22(24)39-27(36)32(4)5)30-25-21(17-29-26(31-25)34(8-2)9-3)33(6)41(37,38)19-13-10-12-18(28)16-19/h10-17H,7-9H2,1-6H3,(H,29,30,31)
InChIKeyDXRLZIMPKYJFOG-UHFFFAOYSA-N
XLogP4.41
TPSA134.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.66
LogP ≤ 54.41
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-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate?
The IUPAC name of [2-[[2-(diethylamino)-5-[(3-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate (CID 67527515) is [2-[[2-(diethylamino)-5-[(3-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate.
What is the SMILES notation for [2-[[2-(diethylamino)-5-[(3-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate?
The canonical SMILES for [2-[[2-(diethylamino)-5-[(3-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate is CCC(=O)Oc1c(Nc2nc(N(CC)CC)ncc2N(C)S(=O)(=O)c2cccc(F)c2)cccc1OC(=O)N(C)C.
What is the InChIKey of [2-[[2-(diethylamino)-5-[(3-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate?
The InChIKey is DXRLZIMPKYJFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O6S/c1-7-23(35)40-24-20(14-11-15-22(24)39-27(36)32(4)5)30-25-21(17-29-26(31-25)34(8-2)9-3)33(6)41(37,38)19-13-10-12-18(28)16-19/h10-17H,7-9H2,1-6H3,(H,29,30,31).
What are the key properties of [2-[[2-(diethylamino)-5-[(3-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate?
[2-[[2-(diethylamino)-5-[(3-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate has a molecular weight of 588.66 g/mol, XLogP of 4.41, 11 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-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate is sourced from PubChem (CID 67527515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).