2-[4-(diethylamino)phenyl]-5-methyl-7-(2-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C29H29N7O3 — CID 135579685

IUPAC2-[4-(diethylamino)phenyl]-5-methyl-7-(2-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCN(CC)c1ccc(-c2nc3n(n2)C(c2ccccc2[N+](=O)[O-])C(C(=O)Nc2ccccc2)=C(C)N3)cc1
InChIInChI=1S/C29H29N7O3/c1-4-34(5-2)22-17-15-20(16-18-22)27-32-29-30-19(3)25(28(37)31-21-11-7-6-8-12-21)26(35(29)33-27)23-13-9-10-14-24(23)36(38)39/h6-18,26H,4-5H2,1-3H3,(H,31,37)(H,30,32,33)
InChIKeyRVBPIHMBVLPJNN-UHFFFAOYSA-N
MW523.60 g/mol
LogP5.63
Rot. Bonds8

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

2-[4-(diethylamino)phenyl]-5-methyl-7-(2-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135579685) has the molecular formula C29H29N7O3 and a molecular weight of 523.60 g/mol. Its IUPAC name is 2-[4-(diethylamino)phenyl]-5-methyl-7-(2-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[4-(diethylamino)phenyl]-5-methyl-7-(2-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135579685
Molecular FormulaC29H29N7O3
Molecular Weight523.60 g/mol
Exact Mass523.23
IUPAC Name2-[4-(diethylamino)phenyl]-5-methyl-7-(2-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCN(CC)c1ccc(-c2nc3n(n2)C(c2ccccc2[N+](=O)[O-])C(C(=O)Nc2ccccc2)=C(C)N3)cc1
InChIInChI=1S/C29H29N7O3/c1-4-34(5-2)22-17-15-20(16-18-22)27-32-29-30-19(3)25(28(37)31-21-11-7-6-8-12-21)26(35(29)33-27)23-13-9-10-14-24(23)36(38)39/h6-18,26H,4-5H2,1-3H3,(H,31,37)(H,30,32,33)
InChIKeyRVBPIHMBVLPJNN-UHFFFAOYSA-N
XLogP5.63
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.60
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

7-(2-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135849976
2-(2,4-dichlorophenyl)-5-methyl-7-(2-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135704171
(7R)-N-(2-methoxyphenyl)-5-methyl-2-(4-methylphenyl)-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136755084
5-methyl-2-(4-nitrophenyl)-N,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135551339
2-[4-(dimethylamino)phenyl]-7-(2-ethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135698606
2-(4-chlorophenyl)-5-methyl-7-(4-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3580234
7-(2-ethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135670460
5-methyl-N,2,7-triphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4683261
2-(4-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3451144
N-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135709978
7-(2,3-dimethoxyphenyl)-2-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135600855
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)phenyl]-5-methyl-7-(2-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-[4-(diethylamino)phenyl]-5-methyl-7-(2-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135579685) is 2-[4-(diethylamino)phenyl]-5-methyl-7-(2-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[4-(diethylamino)phenyl]-5-methyl-7-(2-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[4-(diethylamino)phenyl]-5-methyl-7-(2-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCN(CC)c1ccc(-c2nc3n(n2)C(c2ccccc2[N+](=O)[O-])C(C(=O)Nc2ccccc2)=C(C)N3)cc1.
What is the InChIKey of 2-[4-(diethylamino)phenyl]-5-methyl-7-(2-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is RVBPIHMBVLPJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O3/c1-4-34(5-2)22-17-15-20(16-18-22)27-32-29-30-19(3)25(28(37)31-21-11-7-6-8-12-21)26(35(29)33-27)23-13-9-10-14-24(23)36(38)39/h6-18,26H,4-5H2,1-3H3,(H,31,37)(H,30,32,33).
What are the key properties of 2-[4-(diethylamino)phenyl]-5-methyl-7-(2-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-[4-(diethylamino)phenyl]-5-methyl-7-(2-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 523.60 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)phenyl]-5-methyl-7-(2-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135579685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).