methyl (E,3R)-7-[4-(4-fluorophenyl)-2-[methyl(methylperoxysulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-oxohept-6-enoate

C23H28FN3O6S — CID 59245048

IUPACmethyl (E,3R)-7-[4-(4-fluorophenyl)-2-[methyl(methylperoxysulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-oxohept-6-enoate
SMILESCOOSN(C)c1nc(-c2ccc(F)cc2)c(/C=C/C(=O)C[C@@H](O)CC(=O)OC)c(C(C)C)n1
InChIInChI=1S/C23H28FN3O6S/c1-14(2)21-19(11-10-17(28)12-18(29)13-20(30)31-4)22(15-6-8-16(24)9-7-15)26-23(25-21)27(3)34-33-32-5/h6-11,14,18,29H,12-13H2,1-5H3/b11-10+/t18-/m1/s1
InChIKeyNJQUEGSDDNXSDB-DOJUMQAQSA-N
MW493.56 g/mol
LogP3.88
Rot. Bonds12

About methyl (E,3R)-7-[4-(4-fluorophenyl)-2-[methyl(methylperoxysulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-oxohept-6-enoate

methyl (E,3R)-7-[4-(4-fluorophenyl)-2-[methyl(methylperoxysulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-oxohept-6-enoate (PubChem CID 59245048) has the molecular formula C23H28FN3O6S and a molecular weight of 493.56 g/mol. Its IUPAC name is methyl (E,3R)-7-[4-(4-fluorophenyl)-2-[methyl(methylperoxysulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-oxohept-6-enoate.

Molecular Properties

Compound Namemethyl (E,3R)-7-[4-(4-fluorophenyl)-2-[methyl(methylperoxysulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-oxohept-6-enoate
PubChem CID59245048
Molecular FormulaC23H28FN3O6S
Molecular Weight493.56 g/mol
Exact Mass493.17
IUPAC Namemethyl (E,3R)-7-[4-(4-fluorophenyl)-2-[methyl(methylperoxysulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-oxohept-6-enoate
SMILESCOOSN(C)c1nc(-c2ccc(F)cc2)c(/C=C/C(=O)C[C@@H](O)CC(=O)OC)c(C(C)C)n1
InChIInChI=1S/C23H28FN3O6S/c1-14(2)21-19(11-10-17(28)12-18(29)13-20(30)31-4)22(15-6-8-16(24)9-7-15)26-23(25-21)27(3)34-33-32-5/h6-11,14,18,29H,12-13H2,1-5H3/b11-10+/t18-/m1/s1
InChIKeyNJQUEGSDDNXSDB-DOJUMQAQSA-N
XLogP3.88
TPSA111.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-fluorophenyl)-5-[(E)-5-methyl-3-oxohex-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 173484722
methyl (E)-3-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]prop-2-enoate
CID 68545130
tert-butyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dioxohept-6-enoate;methane
CID 144775336
formaldehyde;methyl (E)-7-[4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidin-5-yl]-3-hydroxyhept-6-enoate
CID 143878996
(3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 91422552
(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-methylhept-6-enoic acid
CID 163954544
ethyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 46856303
tert-butyl (E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-4-oxohex-5-enoate
CID 73388788
methyl 3-[tert-butyl(dimethyl)silyl]oxy-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate
CID 77293252
ethyl (E)-3-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]prop-2-enoate
CID 86621232
tert-butyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 25178887
tert-butyl (Z,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 98048217

Frequently Asked Questions

What is the IUPAC name of methyl (E,3R)-7-[4-(4-fluorophenyl)-2-[methyl(methylperoxysulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-oxohept-6-enoate?
The IUPAC name of methyl (E,3R)-7-[4-(4-fluorophenyl)-2-[methyl(methylperoxysulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-oxohept-6-enoate (CID 59245048) is methyl (E,3R)-7-[4-(4-fluorophenyl)-2-[methyl(methylperoxysulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-oxohept-6-enoate.
What is the SMILES notation for methyl (E,3R)-7-[4-(4-fluorophenyl)-2-[methyl(methylperoxysulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-oxohept-6-enoate?
The canonical SMILES for methyl (E,3R)-7-[4-(4-fluorophenyl)-2-[methyl(methylperoxysulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-oxohept-6-enoate is COOSN(C)c1nc(-c2ccc(F)cc2)c(/C=C/C(=O)C[C@@H](O)CC(=O)OC)c(C(C)C)n1.
What is the InChIKey of methyl (E,3R)-7-[4-(4-fluorophenyl)-2-[methyl(methylperoxysulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-oxohept-6-enoate?
The InChIKey is NJQUEGSDDNXSDB-DOJUMQAQSA-N. The full InChI is InChI=1S/C23H28FN3O6S/c1-14(2)21-19(11-10-17(28)12-18(29)13-20(30)31-4)22(15-6-8-16(24)9-7-15)26-23(25-21)27(3)34-33-32-5/h6-11,14,18,29H,12-13H2,1-5H3/b11-10+/t18-/m1/s1.
What are the key properties of methyl (E,3R)-7-[4-(4-fluorophenyl)-2-[methyl(methylperoxysulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-oxohept-6-enoate?
methyl (E,3R)-7-[4-(4-fluorophenyl)-2-[methyl(methylperoxysulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-oxohept-6-enoate has a molecular weight of 493.56 g/mol, XLogP of 3.88, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,3R)-7-[4-(4-fluorophenyl)-2-[methyl(methylperoxysulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-oxohept-6-enoate is sourced from PubChem (CID 59245048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).