N-[4-(4-fluorophenyl)-5-(1-hydroxybut-3-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

C19H24FN3O3S — CID 54765061

IUPACN-[4-(4-fluorophenyl)-5-(1-hydroxybut-3-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESC=CCC(O)c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C
InChIInChI=1S/C19H24FN3O3S/c1-6-7-15(24)16-17(12(2)3)21-19(23(4)27(5,25)26)22-18(16)13-8-10-14(20)11-9-13/h6,8-12,15,24H,1,7H2,2-5H3
InChIKeySLDWKATXSHTOFB-UHFFFAOYSA-N
MW393.48 g/mol
LogP3.41
Rot. Bonds7

About N-[4-(4-fluorophenyl)-5-(1-hydroxybut-3-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

N-[4-(4-fluorophenyl)-5-(1-hydroxybut-3-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 54765061) has the molecular formula C19H24FN3O3S and a molecular weight of 393.48 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-(1-hydroxybut-3-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-5-(1-hydroxybut-3-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
PubChem CID54765061
Molecular FormulaC19H24FN3O3S
Molecular Weight393.48 g/mol
Exact Mass393.15
IUPAC NameN-[4-(4-fluorophenyl)-5-(1-hydroxybut-3-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESC=CCC(O)c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C
InChIInChI=1S/C19H24FN3O3S/c1-6-7-15(24)16-17(12(2)3)21-19(23(4)27(5,25)26)22-18(16)13-8-10-14(20)11-9-13/h6,8-12,15,24H,1,7H2,2-5H3
InChIKeySLDWKATXSHTOFB-UHFFFAOYSA-N
XLogP3.41
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Rosuvastatin
CID 446157
Rosuvastatin diastereomers
CID 6439133
N-Desmethyl rosuvastatin
CID 9956224
(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
(3S,5R,6E)-7-(4-(4-Fluorophenyl)-6-(1-methylethyl)-2-(methyl(methylsulfonyl)amino)-5-pyrimidinyl)-3,5-dihydroxy-6-heptenoic acid
CID 12136803
(4-Benzylpyrimidin-5-yl)-(1-methylsulfonylpiperidin-4-yl)methanol
CID 137645356
N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-propoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 46928593
N-(4-(4-fluorophenyl)-5-(hydroxymethyl)-6-isopropylpyrimidin-2-yl)-N-methylmethanesulfonamide
CID 9819937
Rosuvastatin methyl ester
CID 25183331
7-(4-(4-Fluorophenyl)-6-(1-methylethyl)-2-(methyl-methylsulfonyl-amino)-pyrimidin-5-yl)-3,5-dihydroxy-hept-6-enoic acid
CID 4979943
(3R,5S,E)-7-(4-(4-Fluorophenyl)-6-isopropyl-2-(methylsulfonamido)pyrimidin-5-yl)-3,5-dihydroxyhept-6-enoic acid
CID 72618512

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-5-(1-hydroxybut-3-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-(4-fluorophenyl)-5-(1-hydroxybut-3-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 54765061) is N-[4-(4-fluorophenyl)-5-(1-hydroxybut-3-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-5-(1-hydroxybut-3-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-5-(1-hydroxybut-3-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is C=CCC(O)c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C.
What is the InChIKey of N-[4-(4-fluorophenyl)-5-(1-hydroxybut-3-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is SLDWKATXSHTOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O3S/c1-6-7-15(24)16-17(12(2)3)21-19(23(4)27(5,25)26)22-18(16)13-8-10-14(20)11-9-13/h6,8-12,15,24H,1,7H2,2-5H3.
What are the key properties of N-[4-(4-fluorophenyl)-5-(1-hydroxybut-3-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
N-[4-(4-fluorophenyl)-5-(1-hydroxybut-3-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 393.48 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-5-(1-hydroxybut-3-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 54765061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).