methyl 2-[[2-[(3-fluorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]benzoate

C22H19FN4O5S — CID 68678804

IUPACmethyl 2-[[2-[(3-fluorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCc2nc(NC(=O)c3cccc(F)c3)ncc2C1
InChIInChI=1S/C22H19FN4O5S/c1-32-21(29)17-7-2-3-8-19(17)33(30,31)27-10-9-18-15(13-27)12-24-22(25-18)26-20(28)14-5-4-6-16(23)11-14/h2-8,11-12H,9-10,13H2,1H3,(H,24,25,26,28)
InChIKeyVRIIDYFEZYDWMV-UHFFFAOYSA-N
MW470.48 g/mol
LogP2.40
Rot. Bonds5

About methyl 2-[[2-[(3-fluorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]benzoate

methyl 2-[[2-[(3-fluorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]benzoate (PubChem CID 68678804) has the molecular formula C22H19FN4O5S and a molecular weight of 470.48 g/mol. Its IUPAC name is methyl 2-[[2-[(3-fluorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(3-fluorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]benzoate
PubChem CID68678804
Molecular FormulaC22H19FN4O5S
Molecular Weight470.48 g/mol
Exact Mass470.11
IUPAC Namemethyl 2-[[2-[(3-fluorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCc2nc(NC(=O)c3cccc(F)c3)ncc2C1
InChIInChI=1S/C22H19FN4O5S/c1-32-21(29)17-7-2-3-8-19(17)33(30,31)27-10-9-18-15(13-27)12-24-22(25-18)26-20(28)14-5-4-6-16(23)11-14/h2-8,11-12H,9-10,13H2,1H3,(H,24,25,26,28)
InChIKeyVRIIDYFEZYDWMV-UHFFFAOYSA-N
XLogP2.40
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[(3-fluorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(3-fluorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]benzoate?
The IUPAC name of methyl 2-[[2-[(3-fluorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]benzoate (CID 68678804) is methyl 2-[[2-[(3-fluorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]benzoate.
What is the SMILES notation for methyl 2-[[2-[(3-fluorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]benzoate?
The canonical SMILES for methyl 2-[[2-[(3-fluorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCc2nc(NC(=O)c3cccc(F)c3)ncc2C1.
What is the InChIKey of methyl 2-[[2-[(3-fluorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]benzoate?
The InChIKey is VRIIDYFEZYDWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O5S/c1-32-21(29)17-7-2-3-8-19(17)33(30,31)27-10-9-18-15(13-27)12-24-22(25-18)26-20(28)14-5-4-6-16(23)11-14/h2-8,11-12H,9-10,13H2,1H3,(H,24,25,26,28).
What are the key properties of methyl 2-[[2-[(3-fluorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]benzoate?
methyl 2-[[2-[(3-fluorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]benzoate has a molecular weight of 470.48 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(3-fluorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]benzoate is sourced from PubChem (CID 68678804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).