N-[5-[3-(1,3-dioxolan-2-yl)-1-hydroxypropyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

C21H28FN3O5S — CID 66772858

IUPACN-[5-[3-(1,3-dioxolan-2-yl)-1-hydroxypropyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C(O)CCC1OCCO1
InChIInChI=1S/C21H28FN3O5S/c1-13(2)19-18(16(26)9-10-17-29-11-12-30-17)20(14-5-7-15(22)8-6-14)24-21(23-19)25(3)31(4,27)28/h5-8,13,16-17,26H,9-12H2,1-4H3
InChIKeyORBGHJDTJVEFNZ-UHFFFAOYSA-N
MW453.54 g/mol
LogP2.99
Rot. Bonds8

About N-[5-[3-(1,3-dioxolan-2-yl)-1-hydroxypropyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

N-[5-[3-(1,3-dioxolan-2-yl)-1-hydroxypropyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 66772858) has the molecular formula C21H28FN3O5S and a molecular weight of 453.54 g/mol. Its IUPAC name is N-[5-[3-(1,3-dioxolan-2-yl)-1-hydroxypropyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-[3-(1,3-dioxolan-2-yl)-1-hydroxypropyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
PubChem CID66772858
Molecular FormulaC21H28FN3O5S
Molecular Weight453.54 g/mol
Exact Mass453.17
IUPAC NameN-[5-[3-(1,3-dioxolan-2-yl)-1-hydroxypropyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C(O)CCC1OCCO1
InChIInChI=1S/C21H28FN3O5S/c1-13(2)19-18(16(26)9-10-17-29-11-12-30-17)20(14-5-7-15(22)8-6-14)24-21(23-19)25(3)31(4,27)28/h5-8,13,16-17,26H,9-12H2,1-4H3
InChIKeyORBGHJDTJVEFNZ-UHFFFAOYSA-N
XLogP2.99
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(1,3-dioxolan-2-yl)-1-hydroxypropyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[5-[3-(1,3-dioxolan-2-yl)-1-hydroxypropyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 66772858) is N-[5-[3-(1,3-dioxolan-2-yl)-1-hydroxypropyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[5-[3-(1,3-dioxolan-2-yl)-1-hydroxypropyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[5-[3-(1,3-dioxolan-2-yl)-1-hydroxypropyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C(O)CCC1OCCO1.
What is the InChIKey of N-[5-[3-(1,3-dioxolan-2-yl)-1-hydroxypropyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is ORBGHJDTJVEFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O5S/c1-13(2)19-18(16(26)9-10-17-29-11-12-30-17)20(14-5-7-15(22)8-6-14)24-21(23-19)25(3)31(4,27)28/h5-8,13,16-17,26H,9-12H2,1-4H3.
What are the key properties of N-[5-[3-(1,3-dioxolan-2-yl)-1-hydroxypropyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
N-[5-[3-(1,3-dioxolan-2-yl)-1-hydroxypropyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 453.54 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(1,3-dioxolan-2-yl)-1-hydroxypropyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 66772858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).