[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] 2,4,6-trimethylbenzenesulfonate

C29H31FN6O7S — CID 57393326

IUPAC[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)Oc2c(C(=O)NCc3ccc(F)cc3)nc(C(C)(C)NC(=O)c3nnc(C)o3)n(C)c2=O)c(C)c1
InChIInChI=1S/C29H31FN6O7S/c1-15-12-16(2)23(17(3)13-15)44(40,41)43-22-21(24(37)31-14-19-8-10-20(30)11-9-19)32-28(36(7)27(22)39)29(5,6)33-25(38)26-35-34-18(4)42-26/h8-13H,14H2,1-7H3,(H,31,37)(H,33,38)
InChIKeyQDCLHSAEABSFMG-UHFFFAOYSA-N
MW626.67 g/mol
LogP2.90
Rot. Bonds9

About [4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] 2,4,6-trimethylbenzenesulfonate

[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] 2,4,6-trimethylbenzenesulfonate (PubChem CID 57393326) has the molecular formula C29H31FN6O7S and a molecular weight of 626.67 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] 2,4,6-trimethylbenzenesulfonate
PubChem CID57393326
Molecular FormulaC29H31FN6O7S
Molecular Weight626.67 g/mol
Exact Mass626.20
IUPAC Name[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)Oc2c(C(=O)NCc3ccc(F)cc3)nc(C(C)(C)NC(=O)c3nnc(C)o3)n(C)c2=O)c(C)c1
InChIInChI=1S/C29H31FN6O7S/c1-15-12-16(2)23(17(3)13-15)44(40,41)43-22-21(24(37)31-14-19-8-10-20(30)11-9-19)32-28(36(7)27(22)39)29(5,6)33-25(38)26-35-34-18(4)42-26/h8-13H,14H2,1-7H3,(H,31,37)(H,33,38)
InChIKeyQDCLHSAEABSFMG-UHFFFAOYSA-N
XLogP2.90
TPSA175.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.67
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of [4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] 2,4,6-trimethylbenzenesulfonate (CID 57393326) is [4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for [4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for [4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] 2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)Oc2c(C(=O)NCc3ccc(F)cc3)nc(C(C)(C)NC(=O)c3nnc(C)o3)n(C)c2=O)c(C)c1.
What is the InChIKey of [4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] 2,4,6-trimethylbenzenesulfonate?
The InChIKey is QDCLHSAEABSFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O7S/c1-15-12-16(2)23(17(3)13-15)44(40,41)43-22-21(24(37)31-14-19-8-10-20(30)11-9-19)32-28(36(7)27(22)39)29(5,6)33-25(38)26-35-34-18(4)42-26/h8-13H,14H2,1-7H3,(H,31,37)(H,33,38).
What are the key properties of [4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] 2,4,6-trimethylbenzenesulfonate?
[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] 2,4,6-trimethylbenzenesulfonate has a molecular weight of 626.67 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 57393326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).