methyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate

C30H28FN5O3S — CID 135792687

IUPACmethyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3nc(SCc4ccccc4F)nn32)cc1
InChIInChI=1S/C30H28FN5O3S/c1-17-8-7-11-24(18(17)2)33-27(37)25-19(3)32-29-34-30(40-16-22-9-5-6-10-23(22)31)35-36(29)26(25)20-12-14-21(15-13-20)28(38)39-4/h5-15,26H,16H2,1-4H3,(H,33,37)(H,32,34,35)
InChIKeyGOQNPSGLPQODSC-UHFFFAOYSA-N
MW557.65 g/mol
LogP6.04
Rot. Bonds7

About methyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate

methyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate (PubChem CID 135792687) has the molecular formula C30H28FN5O3S and a molecular weight of 557.65 g/mol. Its IUPAC name is methyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
PubChem CID135792687
Molecular FormulaC30H28FN5O3S
Molecular Weight557.65 g/mol
Exact Mass557.19
IUPAC Namemethyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3nc(SCc4ccccc4F)nn32)cc1
InChIInChI=1S/C30H28FN5O3S/c1-17-8-7-11-24(18(17)2)33-27(37)25-19(3)32-29-34-30(40-16-22-9-5-6-10-23(22)31)35-36(29)26(25)20-12-14-21(15-13-20)28(38)39-4/h5-15,26H,16H2,1-4H3,(H,33,37)(H,32,34,35)
InChIKeyGOQNPSGLPQODSC-UHFFFAOYSA-N
XLogP6.04
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?
The IUPAC name of methyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate (CID 135792687) is methyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate.
What is the SMILES notation for methyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?
The canonical SMILES for methyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate is COC(=O)c1ccc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3nc(SCc4ccccc4F)nn32)cc1.
What is the InChIKey of methyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?
The InChIKey is GOQNPSGLPQODSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O3S/c1-17-8-7-11-24(18(17)2)33-27(37)25-19(3)32-29-34-30(40-16-22-9-5-6-10-23(22)31)35-36(29)26(25)20-12-14-21(15-13-20)28(38)39-4/h5-15,26H,16H2,1-4H3,(H,33,37)(H,32,34,35).
What are the key properties of methyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?
methyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate has a molecular weight of 557.65 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate is sourced from PubChem (CID 135792687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).