ethyl 2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C16H17N5O4 — CID 3919771

IUPACethyl 2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2nc(NCc3ccc(OC)cc3)[nH]n2c1=O
InChIInChI=1S/C16H17N5O4/c1-3-25-14(23)12-9-18-16-19-15(20-21(16)13(12)22)17-8-10-4-6-11(24-2)7-5-10/h4-7,9H,3,8H2,1-2H3,(H2,17,18,19,20)
InChIKeyWETWCAXMRQLLEL-UHFFFAOYSA-N
MW343.34 g/mol
LogP1.22
Rot. Bonds6

About ethyl 2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 3919771) has the molecular formula C16H17N5O4 and a molecular weight of 343.34 g/mol. Its IUPAC name is ethyl 2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID3919771
Molecular FormulaC16H17N5O4
Molecular Weight343.34 g/mol
Exact Mass343.13
IUPAC Nameethyl 2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2nc(NCc3ccc(OC)cc3)[nH]n2c1=O
InChIInChI=1S/C16H17N5O4/c1-3-25-14(23)12-9-18-16-19-15(20-21(16)13(12)22)17-8-10-4-6-11(24-2)7-5-10/h4-7,9H,3,8H2,1-2H3,(H2,17,18,19,20)
InChIKeyWETWCAXMRQLLEL-UHFFFAOYSA-N
XLogP1.22
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 2-[(4-fluorophenyl)methylamino]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate
CID 178100051
ethyl 7-oxo-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1377800
ethyl 7-oxo-2-pyridin-4-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 14318721
ethane;ethyl 5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate
CID 143010924
methyl 2-[2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate
CID 23610617
ethyl 6-bromo-7-methoxy-4-[(4-methoxyphenyl)methylamino]quinoline-3-carboxylate
CID 151694094
ethyl 8-bromo-4-[(4-methoxyphenyl)methylamino]quinoline-3-carboxylate
CID 86692233
ethyl 1-[6-[(4-methoxyphenyl)methylamino]pyridazin-3-yl]-5-methylpyrazole-4-carboxylate
CID 141302909
ethyl 2-[2-[(4-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate
CID 23610612
ethyl 2-[(3-methoxyphenyl)methylamino]-4-methylpyrimidine-5-carboxylate
CID 20855185
ethyl 4-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate
CID 22125138
ethyl 5-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxylate
CID 78358134

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 3919771) is ethyl 2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1cnc2nc(NCc3ccc(OC)cc3)[nH]n2c1=O.
What is the InChIKey of ethyl 2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is WETWCAXMRQLLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4/c1-3-25-14(23)12-9-18-16-19-15(20-21(16)13(12)22)17-8-10-4-6-11(24-2)7-5-10/h4-7,9H,3,8H2,1-2H3,(H2,17,18,19,20).
What are the key properties of ethyl 2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 343.34 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3919771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).