methyl 3-[[2-hydroxy-5-[4-[2-(pyrimidin-2-ylamino)ethyl]triazol-1-yl]benzoyl]amino]benzoate

C23H21N7O4 — CID 127032078

IUPACmethyl 3-[[2-hydroxy-5-[4-[2-(pyrimidin-2-ylamino)ethyl]triazol-1-yl]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(-n3cc(CCNc4ncccn4)nn3)ccc2O)c1
InChIInChI=1S/C23H21N7O4/c1-34-22(33)15-4-2-5-16(12-15)27-21(32)19-13-18(6-7-20(19)31)30-14-17(28-29-30)8-11-26-23-24-9-3-10-25-23/h2-7,9-10,12-14,31H,8,11H2,1H3,(H,27,32)(H,24,25,26)
InChIKeyLMYCISNEDHGBNG-UHFFFAOYSA-N
MW459.47 g/mol
LogP2.46
Rot. Bonds8

About methyl 3-[[2-hydroxy-5-[4-[2-(pyrimidin-2-ylamino)ethyl]triazol-1-yl]benzoyl]amino]benzoate

methyl 3-[[2-hydroxy-5-[4-[2-(pyrimidin-2-ylamino)ethyl]triazol-1-yl]benzoyl]amino]benzoate (PubChem CID 127032078) has the molecular formula C23H21N7O4 and a molecular weight of 459.47 g/mol. Its IUPAC name is methyl 3-[[2-hydroxy-5-[4-[2-(pyrimidin-2-ylamino)ethyl]triazol-1-yl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-hydroxy-5-[4-[2-(pyrimidin-2-ylamino)ethyl]triazol-1-yl]benzoyl]amino]benzoate
PubChem CID127032078
Molecular FormulaC23H21N7O4
Molecular Weight459.47 g/mol
Exact Mass459.17
IUPAC Namemethyl 3-[[2-hydroxy-5-[4-[2-(pyrimidin-2-ylamino)ethyl]triazol-1-yl]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(-n3cc(CCNc4ncccn4)nn3)ccc2O)c1
InChIInChI=1S/C23H21N7O4/c1-34-22(33)15-4-2-5-16(12-15)27-21(32)19-13-18(6-7-20(19)31)30-14-17(28-29-30)8-11-26-23-24-9-3-10-25-23/h2-7,9-10,12-14,31H,8,11H2,1H3,(H,27,32)(H,24,25,26)
InChIKeyLMYCISNEDHGBNG-UHFFFAOYSA-N
XLogP2.46
TPSA144.15 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-hydroxy-5-[4-[2-(pyrimidin-2-ylamino)ethyl]triazol-1-yl]benzoyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-hydroxy-5-[4-[2-(pyrimidin-2-ylamino)ethyl]triazol-1-yl]benzoyl]amino]benzoate (CID 127032078) is methyl 3-[[2-hydroxy-5-[4-[2-(pyrimidin-2-ylamino)ethyl]triazol-1-yl]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-hydroxy-5-[4-[2-(pyrimidin-2-ylamino)ethyl]triazol-1-yl]benzoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-hydroxy-5-[4-[2-(pyrimidin-2-ylamino)ethyl]triazol-1-yl]benzoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CCNc4ncccn4)nn3)ccc2O)c1.
What is the InChIKey of methyl 3-[[2-hydroxy-5-[4-[2-(pyrimidin-2-ylamino)ethyl]triazol-1-yl]benzoyl]amino]benzoate?
The InChIKey is LMYCISNEDHGBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O4/c1-34-22(33)15-4-2-5-16(12-15)27-21(32)19-13-18(6-7-20(19)31)30-14-17(28-29-30)8-11-26-23-24-9-3-10-25-23/h2-7,9-10,12-14,31H,8,11H2,1H3,(H,27,32)(H,24,25,26).
What are the key properties of methyl 3-[[2-hydroxy-5-[4-[2-(pyrimidin-2-ylamino)ethyl]triazol-1-yl]benzoyl]amino]benzoate?
methyl 3-[[2-hydroxy-5-[4-[2-(pyrimidin-2-ylamino)ethyl]triazol-1-yl]benzoyl]amino]benzoate has a molecular weight of 459.47 g/mol, XLogP of 2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-hydroxy-5-[4-[2-(pyrimidin-2-ylamino)ethyl]triazol-1-yl]benzoyl]amino]benzoate is sourced from PubChem (CID 127032078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).