1-[4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide

C16H20FN3O3S — CID 90991861

IUPAC1-[4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide
SMILESCC(C)c1nc(C(C)S(N)(=O)=O)nc(-c2ccc(F)cc2)c1CO
InChIInChI=1S/C16H20FN3O3S/c1-9(2)14-13(8-21)15(11-4-6-12(17)7-5-11)20-16(19-14)10(3)24(18,22)23/h4-7,9-10,21H,8H2,1-3H3,(H2,18,22,23)
InChIKeyBVLNMTHLWSOFAL-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.25
Rot. Bonds5

About 1-[4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide

1-[4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide (PubChem CID 90991861) has the molecular formula C16H20FN3O3S and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide
PubChem CID90991861
Molecular FormulaC16H20FN3O3S
Molecular Weight353.42 g/mol
Exact Mass353.12
IUPAC Name1-[4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide
SMILESCC(C)c1nc(C(C)S(N)(=O)=O)nc(-c2ccc(F)cc2)c1CO
InChIInChI=1S/C16H20FN3O3S/c1-9(2)14-13(8-21)15(11-4-6-12(17)7-5-11)20-16(19-14)10(3)24(18,22)23/h4-7,9-10,21H,8H2,1-3H3,(H2,18,22,23)
InChIKeyBVLNMTHLWSOFAL-UHFFFAOYSA-N
XLogP2.25
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4-Benzylpyrimidin-5-yl)-(1-methylsulfonylpiperidin-4-yl)methanol
CID 137645356
N-(4-(4-fluorophenyl)-5-(hydroxymethyl)-6-isopropylpyrimidin-2-yl)-N-methylmethanesulfonamide
CID 9819937
4-(4-Fluorophenyl)-5-hydroxymethyl-6-isopropyl-2-methylsulfonylpyrimidine
CID 29980414
[2-Fluoro-5-(6-methyl-2-propylpyrimidin-4-yl)phenyl]methanol
CID 56710071
N-[5-[(E,3S,5S)-6-cyano-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 11754089
N-[4-(4-Fluorophenyl)-5-[(1E)-3-hydroxy-1-propen-1-yl]-6-(1-methylethyl)-2-pyrimidinyl]-N-methyl-methanesulfonamide
CID 11852645
4-(4-Fluorophenyl)-2,6-dimethyl-5-pyrimidinemethanol
CID 14513885
[4-(4-Fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]methanol
CID 14513894
[4-(4-Fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]methanol
CID 14513900
[2-(Dimethylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]methanol
CID 21624848
4-(4-Fluorophenyl)-5-hydroxymethyl-6-isopropyl-2-methylthiopyrimidine
CID 29980411
(2-Chloro-4-(4-fluorophenyl)-6-isopropylpyrimidin-5-yl)methanol
CID 44595748

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide?
The IUPAC name of 1-[4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide (CID 90991861) is 1-[4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide?
The canonical SMILES for 1-[4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide is CC(C)c1nc(C(C)S(N)(=O)=O)nc(-c2ccc(F)cc2)c1CO.
What is the InChIKey of 1-[4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide?
The InChIKey is BVLNMTHLWSOFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3S/c1-9(2)14-13(8-21)15(11-4-6-12(17)7-5-11)20-16(19-14)10(3)24(18,22)23/h4-7,9-10,21H,8H2,1-3H3,(H2,18,22,23).
What are the key properties of 1-[4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide?
1-[4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide has a molecular weight of 353.42 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide is sourced from PubChem (CID 90991861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).