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

C26H23N7O5 — CID 135618752

IUPAC2-(3,4-dimethoxyphenyl)-5-methyl-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(-c2nc3n(n2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2cccnc2)=C(C)N3)cc1OC
InChIInChI=1S/C26H23N7O5/c1-15-22(25(34)29-18-5-4-12-27-14-18)23(16-6-9-19(10-7-16)33(35)36)32-26(28-15)30-24(31-32)17-8-11-20(37-2)21(13-17)38-3/h4-14,23H,1-3H3,(H,29,34)(H,28,30,31)
InChIKeyMSJYALRWAJRYHU-UHFFFAOYSA-N
MW513.51 g/mol
LogP4.19
Rot. Bonds7

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

2-(3,4-dimethoxyphenyl)-5-methyl-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135618752) has the molecular formula C26H23N7O5 and a molecular weight of 513.51 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-methyl-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-methyl-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135618752
Molecular FormulaC26H23N7O5
Molecular Weight513.51 g/mol
Exact Mass513.18
IUPAC Name2-(3,4-dimethoxyphenyl)-5-methyl-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(-c2nc3n(n2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2cccnc2)=C(C)N3)cc1OC
InChIInChI=1S/C26H23N7O5/c1-15-22(25(34)29-18-5-4-12-27-14-18)23(16-6-9-19(10-7-16)33(35)36)32-26(28-15)30-24(31-32)17-8-11-20(37-2)21(13-17)38-3/h4-14,23H,1-3H3,(H,29,34)(H,28,30,31)
InChIKeyMSJYALRWAJRYHU-UHFFFAOYSA-N
XLogP4.19
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 54.19
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-(3,4-dimethoxyphenyl)-7-(4-hydroxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136883040
2-(4-chlorophenyl)-5-methyl-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4175331
(7S)-2-(3,4-dimethoxyphenyl)-5-methyl-N,7-dipyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136761744
7-(4-cyanophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135768885
7-(2-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135610412
5-methyl-2-(3-nitrophenyl)-N-pyridin-3-yl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135823338
2-(3-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135592202
5-methyl-2-(2-methylphenyl)-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135721935
(7S)-5-methyl-7-phenyl-N-pyridin-3-yl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136761746
5-methyl-7-(3-nitrophenyl)-2-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3576555
(7S)-5-methyl-7-(3-nitrophenyl)-2-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135912739
2-(3,4-dichlorophenyl)-7-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135779268

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-methyl-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-methyl-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135618752) is 2-(3,4-dimethoxyphenyl)-5-methyl-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-methyl-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-methyl-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(-c2nc3n(n2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2cccnc2)=C(C)N3)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-methyl-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is MSJYALRWAJRYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O5/c1-15-22(25(34)29-18-5-4-12-27-14-18)23(16-6-9-19(10-7-16)33(35)36)32-26(28-15)30-24(31-32)17-8-11-20(37-2)21(13-17)38-3/h4-14,23H,1-3H3,(H,29,34)(H,28,30,31).
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-methyl-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-(3,4-dimethoxyphenyl)-5-methyl-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 513.51 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-methyl-7-(4-nitrophenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135618752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).