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

C23H23N5O4 — CID 154609952

IUPACmethyl 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoate
SMILESCCOc1cc(-c2cccc(CC(C)C(=O)OC)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C23H23N5O4/c1-4-32-18-12-16(15-7-5-6-14(11-15)10-13(2)23(30)31-3)8-9-17(18)20-24-21-19(22(29)25-20)26-28-27-21/h5-9,11-13H,4,10H2,1-3H3,(H2,24,25,26,27,28,29)
InChIKeyHZKBJYGZWFYEES-UHFFFAOYSA-N
MW433.47 g/mol
LogP3.13
Rot. Bonds7

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

methyl 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoate (PubChem CID 154609952) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is methyl 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoate
PubChem CID154609952
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Namemethyl 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoate
SMILESCCOc1cc(-c2cccc(CC(C)C(=O)OC)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C23H23N5O4/c1-4-32-18-12-16(15-7-5-6-14(11-15)10-13(2)23(30)31-3)8-9-17(18)20-24-21-19(22(29)25-20)26-28-27-21/h5-9,11-13H,4,10H2,1-3H3,(H2,24,25,26,27,28,29)
InChIKeyHZKBJYGZWFYEES-UHFFFAOYSA-N
XLogP3.13
TPSA122.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoic acid
CID 154610208
3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-N-hydroxypropanamide
CID 168747328
methyl 3-[3-[4-(4-amino-5-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoate
CID 155018040
3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2,2-dimethylpropanoic acid
CID 154609972
methyl 5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-2-carboxylate
CID 154610014
1-[[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]methyl]cyclopropane-1-carboxylic acid
CID 154610021
ethyl 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]acetate
CID 154610115
methyl 3-[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]-2-methylpropanoate
CID 154610162
5-[4-(3,5-dihydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one
CID 168747349
(E)-3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]prop-2-enoic acid
CID 154610091
3-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoic acid
CID 154661829
methyl 2-[2-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]acetate
CID 154609983

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoate (CID 154609952) is methyl 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoate is CCOc1cc(-c2cccc(CC(C)C(=O)OC)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1.
What is the InChIKey of methyl 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoate?
The InChIKey is HZKBJYGZWFYEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-4-32-18-12-16(15-7-5-6-14(11-15)10-13(2)23(30)31-3)8-9-17(18)20-24-21-19(22(29)25-20)26-28-27-21/h5-9,11-13H,4,10H2,1-3H3,(H2,24,25,26,27,28,29).
What are the key properties of methyl 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoate?
methyl 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoate has a molecular weight of 433.47 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 154609952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).