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

C17H22FN3O3S — CID 45256572

IUPACN-[4-(4-fluorophenyl)-5-(1-hydroxyethyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C(C)O
InChIInChI=1S/C17H22FN3O3S/c1-10(2)15-14(11(3)22)16(12-6-8-13(18)9-7-12)20-17(19-15)21(4)25(5,23)24/h6-11,22H,1-5H3
InChIKeyYSBXLEHUVDVBNG-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.86
Rot. Bonds5

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

N-[4-(4-fluorophenyl)-5-(1-hydroxyethyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 45256572) has the molecular formula C17H22FN3O3S and a molecular weight of 367.45 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-(1-hydroxyethyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-5-(1-hydroxyethyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
PubChem CID45256572
Molecular FormulaC17H22FN3O3S
Molecular Weight367.45 g/mol
Exact Mass367.14
IUPAC NameN-[4-(4-fluorophenyl)-5-(1-hydroxyethyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C(C)O
InChIInChI=1S/C17H22FN3O3S/c1-10(2)15-14(11(3)22)16(12-6-8-13(18)9-7-12)20-17(19-15)21(4)25(5,23)24/h6-11,22H,1-5H3
InChIKeyYSBXLEHUVDVBNG-UHFFFAOYSA-N
XLogP2.86
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-5-(1-hydroxyethyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-(4-fluorophenyl)-5-(1-hydroxyethyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 45256572) is N-[4-(4-fluorophenyl)-5-(1-hydroxyethyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-5-(1-hydroxyethyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-5-(1-hydroxyethyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C(C)O.
What is the InChIKey of N-[4-(4-fluorophenyl)-5-(1-hydroxyethyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is YSBXLEHUVDVBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O3S/c1-10(2)15-14(11(3)22)16(12-6-8-13(18)9-7-12)20-17(19-15)21(4)25(5,23)24/h6-11,22H,1-5H3.
What are the key properties of N-[4-(4-fluorophenyl)-5-(1-hydroxyethyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
N-[4-(4-fluorophenyl)-5-(1-hydroxyethyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 367.45 g/mol, XLogP of 2.86, 5 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-hydroxyethyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 45256572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).