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

C27H32F2N6O6S — CID 67528297

IUPAC[2-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate
SMILESCCC(=O)Oc1c(Nc2nc(N(CC)CC)ncc2N(C)S(=O)(=O)c2ccc(F)cc2F)cccc1OC(=O)N(C)C
InChIInChI=1S/C27H32F2N6O6S/c1-7-23(36)41-24-19(11-10-12-21(24)40-27(37)33(4)5)31-25-20(16-30-26(32-25)35(8-2)9-3)34(6)42(38,39)22-14-13-17(28)15-18(22)29/h10-16H,7-9H2,1-6H3,(H,30,31,32)
InChIKeyBKKYPHAHMCUYLB-UHFFFAOYSA-N
MW606.65 g/mol
LogP4.55
Rot. Bonds11

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

[2-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate (PubChem CID 67528297) has the molecular formula C27H32F2N6O6S and a molecular weight of 606.65 g/mol. Its IUPAC name is [2-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate.

Molecular Properties

Compound Name[2-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate
PubChem CID67528297
Molecular FormulaC27H32F2N6O6S
Molecular Weight606.65 g/mol
Exact Mass606.21
IUPAC Name[2-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate
SMILESCCC(=O)Oc1c(Nc2nc(N(CC)CC)ncc2N(C)S(=O)(=O)c2ccc(F)cc2F)cccc1OC(=O)N(C)C
InChIInChI=1S/C27H32F2N6O6S/c1-7-23(36)41-24-19(11-10-12-21(24)40-27(37)33(4)5)31-25-20(16-30-26(32-25)35(8-2)9-3)34(6)42(38,39)22-14-13-17(28)15-18(22)29/h10-16H,7-9H2,1-6H3,(H,30,31,32)
InChIKeyBKKYPHAHMCUYLB-UHFFFAOYSA-N
XLogP4.55
TPSA134.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.65
LogP ≤ 54.55
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-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate?
The IUPAC name of [2-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate (CID 67528297) is [2-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate.
What is the SMILES notation for [2-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate?
The canonical SMILES for [2-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate is CCC(=O)Oc1c(Nc2nc(N(CC)CC)ncc2N(C)S(=O)(=O)c2ccc(F)cc2F)cccc1OC(=O)N(C)C.
What is the InChIKey of [2-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate?
The InChIKey is BKKYPHAHMCUYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O6S/c1-7-23(36)41-24-19(11-10-12-21(24)40-27(37)33(4)5)31-25-20(16-30-26(32-25)35(8-2)9-3)34(6)42(38,39)22-14-13-17(28)15-18(22)29/h10-16H,7-9H2,1-6H3,(H,30,31,32).
What are the key properties of [2-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate?
[2-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate has a molecular weight of 606.65 g/mol, XLogP of 4.55, 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-[(2,4-difluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate is sourced from PubChem (CID 67528297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).