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

C36H44F2N6O8S2 — CID 157305110

IUPACN-[5-[2-(1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C(O)CC1OCCO1.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=O
InChIInChI=1S/C20H26FN3O5S.C16H18FN3O3S/c1-12(2)18-17(15(25)11-16-28-9-10-29-16)19(13-5-7-14(21)8-6-13)23-20(22-18)24(3)30(4,26)27;1-10(2)14-13(9-21)15(11-5-7-12(17)8-6-11)19-16(18-14)20(3)24(4,22)23/h5-8,12,15-16,25H,9-11H2,1-4H3;5-10H,1-4H3
InChIKeyBCJHRPFWHGFDEM-UHFFFAOYSA-N
MW790.91 g/mol
LogP5.21
Rot. Bonds12

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

N-[5-[2-(1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 157305110) has the molecular formula C36H44F2N6O8S2 and a molecular weight of 790.91 g/mol. Its IUPAC name is N-[5-[2-(1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-[2-(1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
PubChem CID157305110
Molecular FormulaC36H44F2N6O8S2
Molecular Weight790.91 g/mol
Exact Mass790.26
IUPAC NameN-[5-[2-(1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C(O)CC1OCCO1.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=O
InChIInChI=1S/C20H26FN3O5S.C16H18FN3O3S/c1-12(2)18-17(15(25)11-16-28-9-10-29-16)19(13-5-7-14(21)8-6-13)23-20(22-18)24(3)30(4,26)27;1-10(2)14-13(9-21)15(11-5-7-12(17)8-6-11)19-16(18-14)20(3)24(4,22)23/h5-8,12,15-16,25H,9-11H2,1-4H3;5-10H,1-4H3
InChIKeyBCJHRPFWHGFDEM-UHFFFAOYSA-N
XLogP5.21
TPSA182.08 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.91
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[5-[2-(1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 157305110) is N-[5-[2-(1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[5-[2-(1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[5-[2-(1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C(O)CC1OCCO1.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=O.
What is the InChIKey of N-[5-[2-(1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is BCJHRPFWHGFDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O5S.C16H18FN3O3S/c1-12(2)18-17(15(25)11-16-28-9-10-29-16)19(13-5-7-14(21)8-6-13)23-20(22-18)24(3)30(4,26)27;1-10(2)14-13(9-21)15(11-5-7-12(17)8-6-11)19-16(18-14)20(3)24(4,22)23/h5-8,12,15-16,25H,9-11H2,1-4H3;5-10H,1-4H3.
What are the key properties of N-[5-[2-(1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
N-[5-[2-(1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 790.91 g/mol, XLogP of 5.21, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 157305110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).