2-ethoxy-4-[6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-nitrophenolate

C22H21N6O6- — CID 4060139

IUPAC2-ethoxy-4-[6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-nitrophenolate
SMILESCCOc1cc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3ncnn32)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C22H22N6O6/c1-4-34-17-10-13(9-15(20(17)29)28(31)32)19-18(12(2)25-22-23-11-24-27(19)22)21(30)26-14-7-5-6-8-16(14)33-3/h5-11,19,29H,4H2,1-3H3,(H,26,30)(H,23,24,25)/p-1
InChIKeyFOSFXGAXRZJFNE-UHFFFAOYSA-M
MW465.45 g/mol
LogP2.59
Rot. Bonds7

About 2-ethoxy-4-[6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-nitrophenolate

2-ethoxy-4-[6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-nitrophenolate (PubChem CID 4060139) has the molecular formula C22H21N6O6- and a molecular weight of 465.45 g/mol. Its IUPAC name is 2-ethoxy-4-[6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-nitrophenolate.

Molecular Properties

Compound Name2-ethoxy-4-[6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-nitrophenolate
PubChem CID4060139
Molecular FormulaC22H21N6O6-
Molecular Weight465.45 g/mol
Exact Mass465.15
IUPAC Name2-ethoxy-4-[6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-nitrophenolate
SMILESCCOc1cc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3ncnn32)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C22H22N6O6/c1-4-34-17-10-13(9-15(20(17)29)28(31)32)19-18(12(2)25-22-23-11-24-27(19)22)21(30)26-14-7-5-6-8-16(14)33-3/h5-11,19,29H,4H2,1-3H3,(H,26,30)(H,23,24,25)/p-1
InChIKeyFOSFXGAXRZJFNE-UHFFFAOYSA-M
XLogP2.59
TPSA156.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-ethoxy-4-[6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-nitrophenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4060140
(7R)-7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136773594
7-(3-bromo-4-methoxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660402
N-(2-ethoxyphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5223245
7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135825322
N-(2-ethoxyphenyl)-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660387
7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135643631
(7R)-7-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181413
N-(2-methoxyphenyl)-7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2793233
(7R)-N-(2-methoxyphenyl)-7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136672547
(7S)-7-(2-ethoxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1092058
N-(2-ethoxyphenyl)-7-(4-ethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660343

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-nitrophenolate?
The IUPAC name of 2-ethoxy-4-[6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-nitrophenolate (CID 4060139) is 2-ethoxy-4-[6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-nitrophenolate.
What is the SMILES notation for 2-ethoxy-4-[6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-nitrophenolate?
The canonical SMILES for 2-ethoxy-4-[6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-nitrophenolate is CCOc1cc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3ncnn32)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 2-ethoxy-4-[6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-nitrophenolate?
The InChIKey is FOSFXGAXRZJFNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22N6O6/c1-4-34-17-10-13(9-15(20(17)29)28(31)32)19-18(12(2)25-22-23-11-24-27(19)22)21(30)26-14-7-5-6-8-16(14)33-3/h5-11,19,29H,4H2,1-3H3,(H,26,30)(H,23,24,25)/p-1.
What are the key properties of 2-ethoxy-4-[6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-nitrophenolate?
2-ethoxy-4-[6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-nitrophenolate has a molecular weight of 465.45 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-nitrophenolate is sourced from PubChem (CID 4060139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).