ethyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C27H36FN3O6S — CID 11192077

IUPACethyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@@H](/C=C/c2c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc2C(C)C)OC(C)(C)O1
InChIInChI=1S/C27H36FN3O6S/c1-8-35-23(32)16-21-15-20(36-27(4,5)37-21)13-14-22-24(17(2)3)29-26(31(6)38(7,33)34)30-25(22)18-9-11-19(28)12-10-18/h9-14,17,20-21H,8,15-16H2,1-7H3/b14-13+/t20-,21-/m1/s1
InChIKeyUMSHZKNXUGXHLI-SVKRATOZSA-N
MW549.67 g/mol
LogP4.68
Rot. Bonds9

About ethyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

ethyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 11192077) has the molecular formula C27H36FN3O6S and a molecular weight of 549.67 g/mol. Its IUPAC name is ethyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID11192077
Molecular FormulaC27H36FN3O6S
Molecular Weight549.67 g/mol
Exact Mass549.23
IUPAC Nameethyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@@H](/C=C/c2c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc2C(C)C)OC(C)(C)O1
InChIInChI=1S/C27H36FN3O6S/c1-8-35-23(32)16-21-15-20(36-27(4,5)37-21)13-14-22-24(17(2)3)29-26(31(6)38(7,33)34)30-25(22)18-9-11-19(28)12-10-18/h9-14,17,20-21H,8,15-16H2,1-7H3/b14-13+/t20-,21-/m1/s1
InChIKeyUMSHZKNXUGXHLI-SVKRATOZSA-N
XLogP4.68
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.67
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate with MolForge

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Related Compounds

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(3R,5S,6E)-7-{4-(4-fluorophenyl)-6-(1-methylethyl)-2-[(methylsulfonyl)(1-methyl-1H-tetrazol-5-yl)amino]pyrimidin-5-yl}-3,5-dihydroxyhept-6-enoic acid
CID 24825314
(E)-6-{2-[4-(4-Fluoro-phenyl)-2,6-diisopropyl-pyrimidin-5-yl]-vinyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 73348335
147098-20-2 (Calcium)
CID 16114800
Rosuvastatin diastereomers
CID 6439133
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CID 9956224
(E)-6-{2-[2-Cyclohexyl-4-(4-fluoro-phenyl)-6-isopropyl-pyrimidin-5-yl]-vinyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 73352866
(E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
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Rosuvastatin(1-)
CID 9869776
N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-phenylmethoxy-6-propan-2-yloxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 46928592

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of ethyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 11192077) is ethyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for ethyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CCOC(=O)C[C@H]1C[C@@H](/C=C/c2c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc2C(C)C)OC(C)(C)O1.
What is the InChIKey of ethyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is UMSHZKNXUGXHLI-SVKRATOZSA-N. The full InChI is InChI=1S/C27H36FN3O6S/c1-8-35-23(32)16-21-15-20(36-27(4,5)37-21)13-14-22-24(17(2)3)29-26(31(6)38(7,33)34)30-25(22)18-9-11-19(28)12-10-18/h9-14,17,20-21H,8,15-16H2,1-7H3/b14-13+/t20-,21-/m1/s1.
What are the key properties of ethyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
ethyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 549.67 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 11192077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).