N-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

C22H26FN3O5S — CID 53395141

IUPACN-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC1CC(O)CC(=O)O1
InChIInChI=1S/C22H26FN3O5S/c1-13(2)20-18(10-9-17-11-16(27)12-19(28)31-17)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)32(4,29)30/h5-10,13,16-17,27H,11-12H2,1-4H3
InChIKeySOEGVMSNJOCVHT-UHFFFAOYSA-N
MW463.53 g/mol
LogP2.88
Rot. Bonds6

About N-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

N-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 53395141) has the molecular formula C22H26FN3O5S and a molecular weight of 463.53 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
PubChem CID53395141
Molecular FormulaC22H26FN3O5S
Molecular Weight463.53 g/mol
Exact Mass463.16
IUPAC NameN-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC1CC(O)CC(=O)O1
InChIInChI=1S/C22H26FN3O5S/c1-13(2)20-18(10-9-17-11-16(27)12-19(28)31-17)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)32(4,29)30/h5-10,13,16-17,27H,11-12H2,1-4H3
InChIKeySOEGVMSNJOCVHT-UHFFFAOYSA-N
XLogP2.88
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
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
(E)-6-{2-[2-Cyclohexyl-4-(4-fluoro-phenyl)-6-isopropyl-pyrimidin-5-yl]-vinyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 73352866
(E)-6-{2-[2,4-Bis-(4-fluoro-phenyl)-6-isopropyl-pyrimidin-5-yl]-vinyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 73354373

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 53395141) is N-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC1CC(O)CC(=O)O1.
What is the InChIKey of N-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is SOEGVMSNJOCVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O5S/c1-13(2)20-18(10-9-17-11-16(27)12-19(28)31-17)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)32(4,29)30/h5-10,13,16-17,27H,11-12H2,1-4H3.
What are the key properties of N-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
N-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 463.53 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 53395141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).