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

C22H22N6O6 — CID 4060140

IUPAC7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1cc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3ncnn32)cc([N+](=O)[O-])c1O
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)
InChIKeyFOSFXGAXRZJFNE-UHFFFAOYSA-N
MW466.45 g/mol
LogP3.23
Rot. Bonds7

About 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

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 (PubChem CID 4060140) has the molecular formula C22H22N6O6 and a molecular weight of 466.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID4060140
Molecular FormulaC22H22N6O6
Molecular Weight466.45 g/mol
Exact Mass466.16
IUPAC Name7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1cc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3ncnn32)cc([N+](=O)[O-])c1O
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)
InChIKeyFOSFXGAXRZJFNE-UHFFFAOYSA-N
XLogP3.23
TPSA153.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 53.23
H-Bond Donors ≤ 53
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'}

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Related Compounds

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
(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
N-(2-ethoxyphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5223245
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
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-bromo-4-methoxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660402
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
(7R)-7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136800095
(7R)-7-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181413
4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
CID 135608553
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3ncnn32)cc([N+](=O)[O-])c1O.
What is the InChIKey of 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?
The InChIKey is FOSFXGAXRZJFNE-UHFFFAOYSA-N. 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).
What are the key properties of 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?
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 has a molecular weight of 466.45 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4060140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).