methyl 3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]benzoate

C19H15N5O2 — CID 90095427

IUPACmethyl 3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nccc(Nc3ccc4[nH]ncc4c3)n2)c1
InChIInChI=1S/C19H15N5O2/c1-26-19(25)13-4-2-3-12(9-13)18-20-8-7-17(23-18)22-15-5-6-16-14(10-15)11-21-24-16/h2-11H,1H3,(H,21,24)(H,20,22,23)
InChIKeyQGCHWUOAMSNPTC-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.55
Rot. Bonds4

About methyl 3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]benzoate

methyl 3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]benzoate (PubChem CID 90095427) has the molecular formula C19H15N5O2 and a molecular weight of 345.36 g/mol. Its IUPAC name is methyl 3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]benzoate
PubChem CID90095427
Molecular FormulaC19H15N5O2
Molecular Weight345.36 g/mol
Exact Mass345.12
IUPAC Namemethyl 3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nccc(Nc3ccc4[nH]ncc4c3)n2)c1
InChIInChI=1S/C19H15N5O2/c1-26-19(25)13-4-2-3-12(9-13)18-20-8-7-17(23-18)22-15-5-6-16-14(10-15)11-21-24-16/h2-11H,1H3,(H,21,24)(H,20,22,23)
InChIKeyQGCHWUOAMSNPTC-UHFFFAOYSA-N
XLogP3.55
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]benzoate?
The IUPAC name of methyl 3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]benzoate (CID 90095427) is methyl 3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]benzoate.
What is the SMILES notation for methyl 3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]benzoate?
The canonical SMILES for methyl 3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]benzoate is COC(=O)c1cccc(-c2nccc(Nc3ccc4[nH]ncc4c3)n2)c1.
What is the InChIKey of methyl 3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]benzoate?
The InChIKey is QGCHWUOAMSNPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2/c1-26-19(25)13-4-2-3-12(9-13)18-20-8-7-17(23-18)22-15-5-6-16-14(10-15)11-21-24-16/h2-11H,1H3,(H,21,24)(H,20,22,23).
What are the key properties of methyl 3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]benzoate?
methyl 3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]benzoate has a molecular weight of 345.36 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]benzoate is sourced from PubChem (CID 90095427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).