N-[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-(2H-tetrazol-5-yl)-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

C24H30FN7O4S — CID 130319984

IUPACN-[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-(2H-tetrazol-5-yl)-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@H](c2nn[nH]n2)OC(C)(C)O1
InChIInChI=1S/C24H30FN7O4S/c1-14(2)20-18(12-11-17-13-19(22-28-30-31-29-22)36-24(3,4)35-17)21(15-7-9-16(25)10-8-15)27-23(26-20)32(5)37(6,33)34/h7-12,14,17,19H,13H2,1-6H3,(H,28,29,30,31)/b12-11+/t17-,19-/m1/s1
InChIKeyHEYHLMSSYOHVPV-FEFOKTNTSA-N
MW531.61 g/mol
LogP3.61
Rot. Bonds7

About N-[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-(2H-tetrazol-5-yl)-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

N-[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-(2H-tetrazol-5-yl)-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 130319984) has the molecular formula C24H30FN7O4S and a molecular weight of 531.61 g/mol. Its IUPAC name is N-[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-(2H-tetrazol-5-yl)-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-(2H-tetrazol-5-yl)-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
PubChem CID130319984
Molecular FormulaC24H30FN7O4S
Molecular Weight531.61 g/mol
Exact Mass531.21
IUPAC NameN-[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-(2H-tetrazol-5-yl)-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@H](c2nn[nH]n2)OC(C)(C)O1
InChIInChI=1S/C24H30FN7O4S/c1-14(2)20-18(12-11-17-13-19(22-28-30-31-29-22)36-24(3,4)35-17)21(15-7-9-16(25)10-8-15)27-23(26-20)32(5)37(6,33)34/h7-12,14,17,19H,13H2,1-6H3,(H,28,29,30,31)/b12-11+/t17-,19-/m1/s1
InChIKeyHEYHLMSSYOHVPV-FEFOKTNTSA-N
XLogP3.61
TPSA136.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-(2H-tetrazol-5-yl)-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-(2H-tetrazol-5-yl)-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-(2H-tetrazol-5-yl)-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 130319984) is N-[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-(2H-tetrazol-5-yl)-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-(2H-tetrazol-5-yl)-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-(2H-tetrazol-5-yl)-1,3-dioxan-4-yl]ethenyl]-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)c1/C=C/[C@@H]1C[C@H](c2nn[nH]n2)OC(C)(C)O1.
What is the InChIKey of N-[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-(2H-tetrazol-5-yl)-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is HEYHLMSSYOHVPV-FEFOKTNTSA-N. The full InChI is InChI=1S/C24H30FN7O4S/c1-14(2)20-18(12-11-17-13-19(22-28-30-31-29-22)36-24(3,4)35-17)21(15-7-9-16(25)10-8-15)27-23(26-20)32(5)37(6,33)34/h7-12,14,17,19H,13H2,1-6H3,(H,28,29,30,31)/b12-11+/t17-,19-/m1/s1.
What are the key properties of N-[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-(2H-tetrazol-5-yl)-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
N-[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-(2H-tetrazol-5-yl)-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 531.61 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-(2H-tetrazol-5-yl)-1,3-dioxan-4-yl]ethenyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 130319984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).