methyl 4-[[2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzoate

C18H15N5O3 — CID 20961731

IUPACmethyl 4-[[2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C)nc3nc(-c4ccco4)nn23)cc1
InChIInChI=1S/C18H15N5O3/c1-11-10-15(20-13-7-5-12(6-8-13)17(24)25-2)23-18(19-11)21-16(22-23)14-4-3-9-26-14/h3-10,20H,1-2H3
InChIKeyPXUZVZWWXGNXER-UHFFFAOYSA-N
MW349.35 g/mol
LogP3.22
Rot. Bonds4

About methyl 4-[[2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzoate

methyl 4-[[2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzoate (PubChem CID 20961731) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is methyl 4-[[2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzoate
PubChem CID20961731
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC Namemethyl 4-[[2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C)nc3nc(-c4ccco4)nn23)cc1
InChIInChI=1S/C18H15N5O3/c1-11-10-15(20-13-7-5-12(6-8-13)17(24)25-2)23-18(19-11)21-16(22-23)14-4-3-9-26-14/h3-10,20H,1-2H3
InChIKeyPXUZVZWWXGNXER-UHFFFAOYSA-N
XLogP3.22
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzoate (CID 20961731) is methyl 4-[[2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzoate is COC(=O)c1ccc(Nc2cc(C)nc3nc(-c4ccco4)nn23)cc1.
What is the InChIKey of methyl 4-[[2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzoate?
The InChIKey is PXUZVZWWXGNXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3/c1-11-10-15(20-13-7-5-12(6-8-13)17(24)25-2)23-18(19-11)21-16(22-23)14-4-3-9-26-14/h3-10,20H,1-2H3.
What are the key properties of methyl 4-[[2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzoate?
methyl 4-[[2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzoate has a molecular weight of 349.35 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzoate is sourced from PubChem (CID 20961731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).