ethyl 5-amino-7-(2,4,6-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C17H21N5O5 — CID 155683566

IUPACethyl 5-amino-7-(2,4,6-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(N)Nc2ncnn2C1c1c(OC)cc(OC)cc1OC
InChIInChI=1S/C17H21N5O5/c1-5-27-16(23)13-14(22-17(19-8-20-22)21-15(13)18)12-10(25-3)6-9(24-2)7-11(12)26-4/h6-8,14H,5,18H2,1-4H3,(H,19,20,21)
InChIKeyMBOCGEGNRPTSCX-UHFFFAOYSA-N
MW375.39 g/mol
LogP1.05
Rot. Bonds6

About ethyl 5-amino-7-(2,4,6-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 5-amino-7-(2,4,6-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 155683566) has the molecular formula C17H21N5O5 and a molecular weight of 375.39 g/mol. Its IUPAC name is ethyl 5-amino-7-(2,4,6-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-7-(2,4,6-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID155683566
Molecular FormulaC17H21N5O5
Molecular Weight375.39 g/mol
Exact Mass375.15
IUPAC Nameethyl 5-amino-7-(2,4,6-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(N)Nc2ncnn2C1c1c(OC)cc(OC)cc1OC
InChIInChI=1S/C17H21N5O5/c1-5-27-16(23)13-14(22-17(19-8-20-22)21-15(13)18)12-10(25-3)6-9(24-2)7-11(12)26-4/h6-8,14H,5,18H2,1-4H3,(H,19,20,21)
InChIKeyMBOCGEGNRPTSCX-UHFFFAOYSA-N
XLogP1.05
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 5-amino-7-(2,4,6-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (7S)-7-(2,5-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136690520
ethyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2791008
pentyl 7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572422
ethyl 7-(5-bromo-2-methoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3572056
ethyl (7R)-7-(2,3-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136690519
(7R)-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 696318
methyl (7R)-7-(2,4-dimethoxyphenyl)-5-ethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136676091
ethyl (7R)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 693432
ethyl (7S)-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 695995
ethyl 7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825568
ethyl 7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790853
1-[(7S)-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 732992

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-7-(2,4,6-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-amino-7-(2,4,6-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 155683566) is ethyl 5-amino-7-(2,4,6-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-amino-7-(2,4,6-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-amino-7-(2,4,6-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(N)Nc2ncnn2C1c1c(OC)cc(OC)cc1OC.
What is the InChIKey of ethyl 5-amino-7-(2,4,6-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is MBOCGEGNRPTSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O5/c1-5-27-16(23)13-14(22-17(19-8-20-22)21-15(13)18)12-10(25-3)6-9(24-2)7-11(12)26-4/h6-8,14H,5,18H2,1-4H3,(H,19,20,21).
What are the key properties of ethyl 5-amino-7-(2,4,6-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 5-amino-7-(2,4,6-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 375.39 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-7-(2,4,6-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 155683566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).