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

C21H20N6O5 — CID 135600775

IUPAC7-(2,4-dimethoxyphenyl)-5-methyl-2-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(C2C(C(N)=O)=C(C)Nc3nc(-c4ccc([N+](=O)[O-])cc4)nn32)c(OC)c1
InChIInChI=1S/C21H20N6O5/c1-11-17(19(22)28)18(15-9-8-14(31-2)10-16(15)32-3)26-21(23-11)24-20(25-26)12-4-6-13(7-5-12)27(29)30/h4-10,18H,1-3H3,(H2,22,28)(H,23,24,25)
InChIKeyVIKCXEHDPJJWBF-UHFFFAOYSA-N
MW436.43 g/mol
LogP2.64
Rot. Bonds6

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

7-(2,4-dimethoxyphenyl)-5-methyl-2-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135600775) has the molecular formula C21H20N6O5 and a molecular weight of 436.43 g/mol. Its IUPAC name is 7-(2,4-dimethoxyphenyl)-5-methyl-2-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(2,4-dimethoxyphenyl)-5-methyl-2-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135600775
Molecular FormulaC21H20N6O5
Molecular Weight436.43 g/mol
Exact Mass436.15
IUPAC Name7-(2,4-dimethoxyphenyl)-5-methyl-2-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(C2C(C(N)=O)=C(C)Nc3nc(-c4ccc([N+](=O)[O-])cc4)nn32)c(OC)c1
InChIInChI=1S/C21H20N6O5/c1-11-17(19(22)28)18(15-9-8-14(31-2)10-16(15)32-3)26-21(23-11)24-20(25-26)12-4-6-13(7-5-12)27(29)30/h4-10,18H,1-3H3,(H2,22,28)(H,23,24,25)
InChIKeyVIKCXEHDPJJWBF-UHFFFAOYSA-N
XLogP2.64
TPSA147.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(2,4-dimethoxyphenyl)-2-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135749375
7-(2,5-dimethoxyphenyl)-5-methyl-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135761013
7-(2,4-dimethoxyphenyl)-5-methyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3400039
(7R)-7-(3-methoxyphenyl)-2-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136711329
(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
9-(2,4-dimethoxyphenyl)-2-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135554090
2-(3,4-dichlorophenyl)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135719431
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
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
7-(2,4-dimethoxyphenyl)-5-methyl-2-(4-methylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135575534
N-(2-methoxyphenyl)-7-(3-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135739921
7-(2-ethoxyphenyl)-2-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135739966

Frequently Asked Questions

What is the IUPAC name of 7-(2,4-dimethoxyphenyl)-5-methyl-2-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(2,4-dimethoxyphenyl)-5-methyl-2-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135600775) is 7-(2,4-dimethoxyphenyl)-5-methyl-2-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(2,4-dimethoxyphenyl)-5-methyl-2-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(2,4-dimethoxyphenyl)-5-methyl-2-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(-c4ccc([N+](=O)[O-])cc4)nn32)c(OC)c1.
What is the InChIKey of 7-(2,4-dimethoxyphenyl)-5-methyl-2-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is VIKCXEHDPJJWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O5/c1-11-17(19(22)28)18(15-9-8-14(31-2)10-16(15)32-3)26-21(23-11)24-20(25-26)12-4-6-13(7-5-12)27(29)30/h4-10,18H,1-3H3,(H2,22,28)(H,23,24,25).
What are the key properties of 7-(2,4-dimethoxyphenyl)-5-methyl-2-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(2,4-dimethoxyphenyl)-5-methyl-2-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 436.43 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-dimethoxyphenyl)-5-methyl-2-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135600775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).