ethyl N-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]carbamate

C23H25N7O3 — CID 156864062

IUPACethyl N-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]carbamate
SMILESCCOC(=O)NCCn1nc2c(-c3cc(C)nc(C)c3)c(-c3ccccc3)nc(N)n2c1=O
InChIInChI=1S/C23H25N7O3/c1-4-33-22(31)25-10-11-29-23(32)30-20(28-29)18(17-12-14(2)26-15(3)13-17)19(27-21(30)24)16-8-6-5-7-9-16/h5-9,12-13H,4,10-11H2,1-3H3,(H2,24,27)(H,25,31)
InChIKeyZJJAALUTMWNWTC-UHFFFAOYSA-N
MW447.50 g/mol
LogP2.57
Rot. Bonds6

About ethyl N-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]carbamate

ethyl N-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]carbamate (PubChem CID 156864062) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is ethyl N-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]carbamate
PubChem CID156864062
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Nameethyl N-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]carbamate
SMILESCCOC(=O)NCCn1nc2c(-c3cc(C)nc(C)c3)c(-c3ccccc3)nc(N)n2c1=O
InChIInChI=1S/C23H25N7O3/c1-4-33-22(31)25-10-11-29-23(32)30-20(28-29)18(17-12-14(2)26-15(3)13-17)19(27-21(30)24)16-8-6-5-7-9-16/h5-9,12-13H,4,10-11H2,1-3H3,(H2,24,27)(H,25,31)
InChIKeyZJJAALUTMWNWTC-UHFFFAOYSA-N
XLogP2.57
TPSA129.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl N-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]carbamate with MolForge

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Related Compounds

methyl 4-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]benzoate
CID 156863985
5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-piperidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864193
methyl 3-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethylamino]piperidine-1-carboxylate
CID 166760390
5-amino-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864060
5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[2-[[2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-methylamino]ethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864188
5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-pyridin-4-yl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864017
(2R,4S)-2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 166760167
5-amino-2-[(3-fluoro-5-methoxy-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864144
tert-butyl (3S)-3-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylate
CID 166768019
5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864098
ethyl 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenylimidazo[1,2-c]pyrimidine-2-carboxylate
CID 153338422
5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864139

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]carbamate?
The IUPAC name of ethyl N-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]carbamate (CID 156864062) is ethyl N-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]carbamate?
The canonical SMILES for ethyl N-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]carbamate is CCOC(=O)NCCn1nc2c(-c3cc(C)nc(C)c3)c(-c3ccccc3)nc(N)n2c1=O.
What is the InChIKey of ethyl N-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]carbamate?
The InChIKey is ZJJAALUTMWNWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3/c1-4-33-22(31)25-10-11-29-23(32)30-20(28-29)18(17-12-14(2)26-15(3)13-17)19(27-21(30)24)16-8-6-5-7-9-16/h5-9,12-13H,4,10-11H2,1-3H3,(H2,24,27)(H,25,31).
What are the key properties of ethyl N-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]carbamate?
ethyl N-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]carbamate has a molecular weight of 447.50 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]carbamate is sourced from PubChem (CID 156864062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).