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

C31H31N5O5 — CID 154610162

IUPACmethyl 3-[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]-2-methylpropanoate
SMILESCCOc1cc(-c2cccc(CC(C)C(=O)OC)c2)ccc1-c1nc2c(nnn2Cc2ccc(OC)cc2)c(=O)[nH]1
InChIInChI=1S/C31H31N5O5/c1-5-41-26-17-23(22-8-6-7-21(16-22)15-19(2)31(38)40-4)11-14-25(26)28-32-29-27(30(37)33-28)34-35-36(29)18-20-9-12-24(39-3)13-10-20/h6-14,16-17,19H,5,15,18H2,1-4H3,(H,32,33,37)
InChIKeyLDASLKYXDSRZGW-UHFFFAOYSA-N
MW553.62 g/mol
LogP4.66
Rot. Bonds10

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

methyl 3-[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]-2-methylpropanoate (PubChem CID 154610162) has the molecular formula C31H31N5O5 and a molecular weight of 553.62 g/mol. Its IUPAC name is methyl 3-[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]-2-methylpropanoate
PubChem CID154610162
Molecular FormulaC31H31N5O5
Molecular Weight553.62 g/mol
Exact Mass553.23
IUPAC Namemethyl 3-[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]-2-methylpropanoate
SMILESCCOc1cc(-c2cccc(CC(C)C(=O)OC)c2)ccc1-c1nc2c(nnn2Cc2ccc(OC)cc2)c(=O)[nH]1
InChIInChI=1S/C31H31N5O5/c1-5-41-26-17-23(22-8-6-7-21(16-22)15-19(2)31(38)40-4)11-14-25(26)28-32-29-27(30(37)33-28)34-35-36(29)18-20-9-12-24(39-3)13-10-20/h6-14,16-17,19H,5,15,18H2,1-4H3,(H,32,33,37)
InChIKeyLDASLKYXDSRZGW-UHFFFAOYSA-N
XLogP4.66
TPSA121.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.62
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]-2-methylpropanoate with MolForge

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Related Compounds

5-[[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 168747353
5-[[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]methyl]-1,3-oxazolidine-2,4-dione
CID 168747324
methyl 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoate
CID 154609952
methyl 3-[3-[4-(4-amino-5-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoate
CID 155018040
ethyl 4-[3-hydroxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]benzoate
CID 154609978
3-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoic acid
CID 154661829
3-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoic acid;ethane
CID 154661695
(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylpropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylpropanoic acid;(2R)-3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-propan-2-yloxyphenyl]-2-methylpropanoic acid;3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-propan-2-yloxyphenyl]-2-methylpropanoic acid;methyl 3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methylpropanoate
CID 159935997
3-benzyl-5-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135818451
ethyl 2-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetate
CID 154661975
3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-N-hydroxypropanamide
CID 168747328
(2S)-3-[3-[3-ethoxy-4-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-hydroxypropanoic acid
CID 155022509

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]-2-methylpropanoate?
The IUPAC name of 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) is methyl 3-[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]-2-methylpropanoate is CCOc1cc(-c2cccc(CC(C)C(=O)OC)c2)ccc1-c1nc2c(nnn2Cc2ccc(OC)cc2)c(=O)[nH]1.
What is the InChIKey of methyl 3-[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]-2-methylpropanoate?
The InChIKey is LDASLKYXDSRZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O5/c1-5-41-26-17-23(22-8-6-7-21(16-22)15-19(2)31(38)40-4)11-14-25(26)28-32-29-27(30(37)33-28)34-35-36(29)18-20-9-12-24(39-3)13-10-20/h6-14,16-17,19H,5,15,18H2,1-4H3,(H,32,33,37).
What are the key properties of methyl 3-[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]-2-methylpropanoate?
methyl 3-[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]-2-methylpropanoate has a molecular weight of 553.62 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 154610162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).