methyl 2-[2-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]acetate

C21H19N5O4 — CID 154609983

IUPACmethyl 2-[2-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]acetate
SMILESCCOc1cc(-c2ccccc2CC(=O)OC)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C21H19N5O4/c1-3-30-16-10-13(14-7-5-4-6-12(14)11-17(27)29-2)8-9-15(16)19-22-20-18(21(28)23-19)24-26-25-20/h4-10H,3,11H2,1-2H3,(H2,22,23,24,25,26,28)
InChIKeyNQTOGCVIBGZHGE-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.49
Rot. Bonds6

About methyl 2-[2-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]acetate

methyl 2-[2-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]acetate (PubChem CID 154609983) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is methyl 2-[2-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]acetate
PubChem CID154609983
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Namemethyl 2-[2-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]acetate
SMILESCCOc1cc(-c2ccccc2CC(=O)OC)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C21H19N5O4/c1-3-30-16-10-13(14-7-5-4-6-12(14)11-17(27)29-2)8-9-15(16)19-22-20-18(21(28)23-19)24-26-25-20/h4-10H,3,11H2,1-2H3,(H2,22,23,24,25,26,28)
InChIKeyNQTOGCVIBGZHGE-UHFFFAOYSA-N
XLogP2.49
TPSA122.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]acetic acid
CID 154609974
5-[4-(3,5-dihydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one
CID 168747349
methyl 5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-2-carboxylate
CID 154610014
ethyl 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]acetate
CID 154610115
5-[2-ethoxy-4-(2-phenylacetyl)phenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one
CID 159010569
methyl 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoate
CID 154609952
5-[2-ethoxy-4-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]phenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one
CID 168747356
3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-N-hydroxypropanamide
CID 168747328
3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxybenzoic acid
CID 154610039
3-amino-5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]benzoic acid
CID 154610169
2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxyanilino]acetic acid
CID 154610189
3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoic acid
CID 154610208

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]acetate (CID 154609983) is methyl 2-[2-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]acetate is CCOc1cc(-c2ccccc2CC(=O)OC)ccc1-c1nc2n[nH]nc2c(=O)[nH]1.
What is the InChIKey of methyl 2-[2-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]acetate?
The InChIKey is NQTOGCVIBGZHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-3-30-16-10-13(14-7-5-4-6-12(14)11-17(27)29-2)8-9-15(16)19-22-20-18(21(28)23-19)24-26-25-20/h4-10H,3,11H2,1-2H3,(H2,22,23,24,25,26,28).
What are the key properties of methyl 2-[2-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]acetate?
methyl 2-[2-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]acetate has a molecular weight of 405.41 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]acetate is sourced from PubChem (CID 154609983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).