ethyl 7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate

C24H30FN3O6S — CID 68505525

IUPACethyl 7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate
SMILESCCOC(=O)CC(=O)CC(O)C=Cc1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C
InChIInChI=1S/C24H30FN3O6S/c1-6-34-21(31)14-19(30)13-18(29)11-12-20-22(15(2)3)26-24(28(4)35(5,32)33)27-23(20)16-7-9-17(25)10-8-16/h7-12,15,18,29H,6,13-14H2,1-5H3
InChIKeyABQHNLSQARCFAU-UHFFFAOYSA-N
MW507.58 g/mol
LogP3.09
Rot. Bonds11

About ethyl 7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate

ethyl 7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate (PubChem CID 68505525) has the molecular formula C24H30FN3O6S and a molecular weight of 507.58 g/mol. Its IUPAC name is ethyl 7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate.

Molecular Properties

Compound Nameethyl 7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate
PubChem CID68505525
Molecular FormulaC24H30FN3O6S
Molecular Weight507.58 g/mol
Exact Mass507.18
IUPAC Nameethyl 7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate
SMILESCCOC(=O)CC(=O)CC(O)C=Cc1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C
InChIInChI=1S/C24H30FN3O6S/c1-6-34-21(31)14-19(30)13-18(29)11-12-20-22(15(2)3)26-24(28(4)35(5,32)33)27-23(20)16-7-9-17(25)10-8-16/h7-12,15,18,29H,6,13-14H2,1-5H3
InChIKeyABQHNLSQARCFAU-UHFFFAOYSA-N
XLogP3.09
TPSA126.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Rosuvastatin
CID 446157
Rosuvastatin Calcium
CID 5282455
(3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[methyl(1-methyl-1H-1,2,3,4-tetrazol-5-yl)amino]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 24825313
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
sodium (3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[N-(1-methyl-1H-1,2,4-triazol-5-yl)methanesulfonamido]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 24825317
(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
sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methylsulfonyl-(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 24859792
sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 24860059

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate?
The IUPAC name of ethyl 7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate (CID 68505525) is ethyl 7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate.
What is the SMILES notation for ethyl 7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate?
The canonical SMILES for ethyl 7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate is CCOC(=O)CC(=O)CC(O)C=Cc1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C.
What is the InChIKey of ethyl 7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate?
The InChIKey is ABQHNLSQARCFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O6S/c1-6-34-21(31)14-19(30)13-18(29)11-12-20-22(15(2)3)26-24(28(4)35(5,32)33)27-23(20)16-7-9-17(25)10-8-16/h7-12,15,18,29H,6,13-14H2,1-5H3.
What are the key properties of ethyl 7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate?
ethyl 7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate has a molecular weight of 507.58 g/mol, XLogP of 3.09, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate is sourced from PubChem (CID 68505525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).