2-diazenyl-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid

C20H21N7O5 — CID 70322208

IUPAC2-diazenyl-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILES[H]/N=N/c1nc2nc(C(=O)NCc3ccc(C(=O)OC(C)(C)C)c(C)c3)cc(C(=O)O)n2n1
InChIInChI=1S/C20H21N7O5/c1-10-7-11(5-6-12(10)17(31)32-20(2,3)4)9-22-15(28)13-8-14(16(29)30)27-19(23-13)24-18(25-21)26-27/h5-8,21H,9H2,1-4H3,(H,22,28)(H,29,30)/b25-21+
InChIKeyDVUJQJFJOJXIQS-NJNXFGOHSA-N
MW439.43 g/mol
LogP2.68
Rot. Bonds6

About 2-diazenyl-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid

2-diazenyl-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 70322208) has the molecular formula C20H21N7O5 and a molecular weight of 439.43 g/mol. Its IUPAC name is 2-diazenyl-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name2-diazenyl-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
PubChem CID70322208
Molecular FormulaC20H21N7O5
Molecular Weight439.43 g/mol
Exact Mass439.16
IUPAC Name2-diazenyl-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILES[H]/N=N/c1nc2nc(C(=O)NCc3ccc(C(=O)OC(C)(C)C)c(C)c3)cc(C(=O)O)n2n1
InChIInChI=1S/C20H21N7O5/c1-10-7-11(5-6-12(10)17(31)32-20(2,3)4)9-22-15(28)13-8-14(16(29)30)27-19(23-13)24-18(25-21)26-27/h5-8,21H,9H2,1-4H3,(H,22,28)(H,29,30)/b25-21+
InChIKeyDVUJQJFJOJXIQS-NJNXFGOHSA-N
XLogP2.68
TPSA171.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-7-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid
CID 136502191
2-amino-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 90921331
tert-butyl 4-ethyl-2-methylbenzoate
CID 123623163
4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
CID 91178075
5-[(4-methoxycarbonylphenyl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 70320563
tert-butyl N-[[2-chloro-6-[(4-chloro-3-methylphenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate
CID 153453641
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 89444800
4-[[[5-[(3-fluoro-4-phosphanylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
CID 143588654
7-N-benzyl-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59463006
4-[[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid
CID 91376645
(2R)-2-amino-2-phenylacetamide;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate
CID 159632161
5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462500

Frequently Asked Questions

What is the IUPAC name of 2-diazenyl-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 2-diazenyl-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 70322208) is 2-diazenyl-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 2-diazenyl-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 2-diazenyl-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid is [H]/N=N/c1nc2nc(C(=O)NCc3ccc(C(=O)OC(C)(C)C)c(C)c3)cc(C(=O)O)n2n1.
What is the InChIKey of 2-diazenyl-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The InChIKey is DVUJQJFJOJXIQS-NJNXFGOHSA-N. The full InChI is InChI=1S/C20H21N7O5/c1-10-7-11(5-6-12(10)17(31)32-20(2,3)4)9-22-15(28)13-8-14(16(29)30)27-19(23-13)24-18(25-21)26-27/h5-8,21H,9H2,1-4H3,(H,22,28)(H,29,30)/b25-21+.
What are the key properties of 2-diazenyl-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
2-diazenyl-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 439.43 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazenyl-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 70322208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).