5-methyl-2-(3-nitrophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C22H22N6O6 — CID 135709943

IUPAC5-methyl-2-(3-nitrophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(C2C(C(N)=O)=C(C)Nc3nc(-c4cccc([N+](=O)[O-])c4)nn32)cc(OC)c1OC
InChIInChI=1S/C22H22N6O6/c1-11-17(20(23)29)18(13-9-15(32-2)19(34-4)16(10-13)33-3)27-22(24-11)25-21(26-27)12-6-5-7-14(8-12)28(30)31/h5-10,18H,1-4H3,(H2,23,29)(H,24,25,26)
InChIKeyIKACNXZKYRRYSH-UHFFFAOYSA-N
MW466.45 g/mol
LogP2.65
Rot. Bonds7

About 5-methyl-2-(3-nitrophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

5-methyl-2-(3-nitrophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135709943) has the molecular formula C22H22N6O6 and a molecular weight of 466.45 g/mol. Its IUPAC name is 5-methyl-2-(3-nitrophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-2-(3-nitrophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135709943
Molecular FormulaC22H22N6O6
Molecular Weight466.45 g/mol
Exact Mass466.16
IUPAC Name5-methyl-2-(3-nitrophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(C2C(C(N)=O)=C(C)Nc3nc(-c4cccc([N+](=O)[O-])c4)nn32)cc(OC)c1OC
InChIInChI=1S/C22H22N6O6/c1-11-17(20(23)29)18(13-9-15(32-2)19(34-4)16(10-13)33-3)27-22(24-11)25-21(26-27)12-6-5-7-14(8-12)28(30)31/h5-10,18H,1-4H3,(H2,23,29)(H,24,25,26)
InChIKeyIKACNXZKYRRYSH-UHFFFAOYSA-N
XLogP2.65
TPSA156.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 52.65
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'}

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Related Compounds

(7R)-2-(4-methoxyphenyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136711303
2-(4-tert-butylphenyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135734377
7-(2-ethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135832316
7-(3-bromophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135768888
7-(2,3-dichlorophenyl)-5-methyl-2-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135723287
2-(4-tert-butylphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135840870
2-(4-ethoxyphenyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135584289
7-(3,4-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135681395
7-(3,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135796095
(7R)-7-(2,3-dimethoxyphenyl)-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135744361
7-(2,4-dimethoxyphenyl)-5-methyl-2-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135600775
2-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135841013

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3-nitrophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 5-methyl-2-(3-nitrophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135709943) is 5-methyl-2-(3-nitrophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-methyl-2-(3-nitrophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 5-methyl-2-(3-nitrophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc(C2C(C(N)=O)=C(C)Nc3nc(-c4cccc([N+](=O)[O-])c4)nn32)cc(OC)c1OC.
What is the InChIKey of 5-methyl-2-(3-nitrophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is IKACNXZKYRRYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O6/c1-11-17(20(23)29)18(13-9-15(32-2)19(34-4)16(10-13)33-3)27-22(24-11)25-21(26-27)12-6-5-7-14(8-12)28(30)31/h5-10,18H,1-4H3,(H2,23,29)(H,24,25,26).
What are the key properties of 5-methyl-2-(3-nitrophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
5-methyl-2-(3-nitrophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 466.45 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3-nitrophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135709943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).