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

C17H20N4O3 — CID 139218861

IUPACethyl 7-ethoxy-5-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(OCC)n2ncnc2NC1c1ccc(C)cc1
InChIInChI=1S/C17H20N4O3/c1-4-23-15-13(16(22)24-5-2)14(12-8-6-11(3)7-9-12)20-17-18-10-19-21(15)17/h6-10,14H,4-5H2,1-3H3,(H,18,19,20)
InChIKeyYONOZSXPVPELRM-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.52
Rot. Bonds5

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

ethyl 7-ethoxy-5-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 139218861) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is ethyl 7-ethoxy-5-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-ethoxy-5-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID139218861
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Nameethyl 7-ethoxy-5-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(OCC)n2ncnc2NC1c1ccc(C)cc1
InChIInChI=1S/C17H20N4O3/c1-4-23-15-13(16(22)24-5-2)14(12-8-6-11(3)7-9-12)20-17-18-10-19-21(15)17/h6-10,14H,4-5H2,1-3H3,(H,18,19,20)
InChIKeyYONOZSXPVPELRM-UHFFFAOYSA-N
XLogP2.52
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl (7S)-7-(4-methylphenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136667750
ethyl (4S)-6-methyl-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 716457
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 867966
ethyl (7R)-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 746505
ethyl 4-(4-methylphenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 45258596
ethyl 7-(4-chlorophenyl)-5-ethoxy-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 139218843
ethyl 7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790853
ethyl (7S)-5-(diphenylphosphorylmethyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136698478
ethyl (7R)-7-[4-[(4-methylphenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137140750
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51604736
ethyl (4S)-4-(4-methylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2323692
ethyl (7R)-7-(1,3-benzodioxol-5-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 725503

Frequently Asked Questions

What is the IUPAC name of ethyl 7-ethoxy-5-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-ethoxy-5-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 139218861) is ethyl 7-ethoxy-5-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-ethoxy-5-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-ethoxy-5-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(OCC)n2ncnc2NC1c1ccc(C)cc1.
What is the InChIKey of ethyl 7-ethoxy-5-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is YONOZSXPVPELRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-4-23-15-13(16(22)24-5-2)14(12-8-6-11(3)7-9-12)20-17-18-10-19-21(15)17/h6-10,14H,4-5H2,1-3H3,(H,18,19,20).
What are the key properties of ethyl 7-ethoxy-5-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-ethoxy-5-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-ethoxy-5-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 139218861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).