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

C16H18N4O3 — CID 2790861

IUPACethyl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OC)cc1
InChIInChI=1S/C16H18N4O3/c1-4-23-15(21)13-10(2)19-16-17-9-18-20(16)14(13)11-5-7-12(22-3)8-6-11/h5-9,14H,4H2,1-3H3,(H,17,18,19)
InChIKeyMQNZQNQZFWHKMR-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.14
Rot. Bonds4

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

ethyl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 2790861) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is ethyl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID2790861
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Nameethyl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OC)cc1
InChIInChI=1S/C16H18N4O3/c1-4-23-15(21)13-10(2)19-16-17-9-18-20(16)14(13)11-5-7-12(22-3)8-6-11/h5-9,14H,4H2,1-3H3,(H,17,18,19)
InChIKeyMQNZQNQZFWHKMR-UHFFFAOYSA-N
XLogP2.14
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 2790861) is ethyl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OC)cc1.
What is the InChIKey of ethyl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is MQNZQNQZFWHKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-4-23-15(21)13-10(2)19-16-17-9-18-20(16)14(13)11-5-7-12(22-3)8-6-11/h5-9,14H,4H2,1-3H3,(H,17,18,19).
What are the key properties of ethyl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 314.35 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2790861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).