methyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate

C22H22N6O4 — CID 71622073

IUPACmethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate
SMILESCCNC(=O)Nc1cc(Nc2ccc(C(=O)OC)cc2)c(C(=O)Nc2cccnc2)cn1
InChIInChI=1S/C22H22N6O4/c1-3-24-22(31)28-19-11-18(26-15-8-6-14(7-9-15)21(30)32-2)17(13-25-19)20(29)27-16-5-4-10-23-12-16/h4-13H,3H2,1-2H3,(H,27,29)(H3,24,25,26,28,31)
InChIKeyTZNJSTTVLVLXTE-UHFFFAOYSA-N
MW434.46 g/mol
LogP3.40
Rot. Bonds7

About methyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate

methyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate (PubChem CID 71622073) has the molecular formula C22H22N6O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is methyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate
PubChem CID71622073
Molecular FormulaC22H22N6O4
Molecular Weight434.46 g/mol
Exact Mass434.17
IUPAC Namemethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate
SMILESCCNC(=O)Nc1cc(Nc2ccc(C(=O)OC)cc2)c(C(=O)Nc2cccnc2)cn1
InChIInChI=1S/C22H22N6O4/c1-3-24-22(31)28-19-11-18(26-15-8-6-14(7-9-15)21(30)32-2)17(13-25-19)20(29)27-16-5-4-10-23-12-16/h4-13H,3H2,1-2H3,(H,27,29)(H3,24,25,26,28,31)
InChIKeyTZNJSTTVLVLXTE-UHFFFAOYSA-N
XLogP3.40
TPSA134.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate (CID 71622073) is methyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate is CCNC(=O)Nc1cc(Nc2ccc(C(=O)OC)cc2)c(C(=O)Nc2cccnc2)cn1.
What is the InChIKey of methyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate?
The InChIKey is TZNJSTTVLVLXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4/c1-3-24-22(31)28-19-11-18(26-15-8-6-14(7-9-15)21(30)32-2)17(13-25-19)20(29)27-16-5-4-10-23-12-16/h4-13H,3H2,1-2H3,(H,27,29)(H3,24,25,26,28,31).
What are the key properties of methyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate?
methyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate has a molecular weight of 434.46 g/mol, XLogP of 3.40, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate is sourced from PubChem (CID 71622073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).