methyl 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

C26H34FN3O6S — CID 11272609

IUPACmethyl 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
SMILESCOC(=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/C26H34FN3O6S/c1-16(2)23-21(13-12-19-14-20(15-22(31)34-6)36-26(3,4)35-19)24(17-8-10-18(27)11-9-17)29-25(28-23)30(5)37(7,32)33/h8-13,16,19-20H,14-15H2,1-7H3/b13-12+/t19-,20-/m1/s1
InChIKeyOMVJFAVRNHDSLM-OKLSWEBGSA-N
MW535.64 g/mol
LogP4.29
Rot. Bonds8

About methyl 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

methyl 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 11272609) has the molecular formula C26H34FN3O6S and a molecular weight of 535.64 g/mol. Its IUPAC name is methyl 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 Namemethyl 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 CID11272609
Molecular FormulaC26H34FN3O6S
Molecular Weight535.64 g/mol
Exact Mass535.22
IUPAC Namemethyl 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
SMILESCOC(=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/C26H34FN3O6S/c1-16(2)23-21(13-12-19-14-20(15-22(31)34-6)36-26(3,4)35-19)24(17-8-10-18(27)11-9-17)29-25(28-23)30(5)37(7,32)33/h8-13,16,19-20H,14-15H2,1-7H3/b13-12+/t19-,20-/m1/s1
InChIKeyOMVJFAVRNHDSLM-OKLSWEBGSA-N
XLogP4.29
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Rosuvastatin
CID 446157
Rosuvastatin Calcium
CID 5282455
Rosuvastatin Lactone
CID 29918986
(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
N-Desmethyl rosuvastatin
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
CID 6239562
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 methyl 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 methyl 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 11272609) is methyl 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 methyl 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 methyl 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 COC(=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 methyl 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 OMVJFAVRNHDSLM-OKLSWEBGSA-N. The full InChI is InChI=1S/C26H34FN3O6S/c1-16(2)23-21(13-12-19-14-20(15-22(31)34-6)36-26(3,4)35-19)24(17-8-10-18(27)11-9-17)29-25(28-23)30(5)37(7,32)33/h8-13,16,19-20H,14-15H2,1-7H3/b13-12+/t19-,20-/m1/s1.
What are the key properties of methyl 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?
methyl 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 535.64 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 11272609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).