ethyl 6-[(4-amino-3-methanimidoylphenyl)carbamoyl]-5-methyl-7-(2-methylpropyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate

C22H28N6O3 — CID 142383111

IUPACethyl 6-[(4-amino-3-methanimidoylphenyl)carbamoyl]-5-methyl-7-(2-methylpropyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILES[H]/N=C/c1cc(NC(=O)C2=C(C)Nc3cc(C(=O)OCC)nn3C2CC(C)C)ccc1N
InChIInChI=1S/C22H28N6O3/c1-5-31-22(30)17-10-19-25-13(4)20(18(8-12(2)3)28(19)27-17)21(29)26-15-6-7-16(24)14(9-15)11-23/h6-7,9-12,18,23,25H,5,8,24H2,1-4H3,(H,26,29)/b23-11+
InChIKeyADJGRHUKCXSMKL-FOKLQQMPSA-N
MW424.51 g/mol
LogP3.57
Rot. Bonds7

About ethyl 6-[(4-amino-3-methanimidoylphenyl)carbamoyl]-5-methyl-7-(2-methylpropyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate

ethyl 6-[(4-amino-3-methanimidoylphenyl)carbamoyl]-5-methyl-7-(2-methylpropyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 142383111) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is ethyl 6-[(4-amino-3-methanimidoylphenyl)carbamoyl]-5-methyl-7-(2-methylpropyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(4-amino-3-methanimidoylphenyl)carbamoyl]-5-methyl-7-(2-methylpropyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID142383111
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Nameethyl 6-[(4-amino-3-methanimidoylphenyl)carbamoyl]-5-methyl-7-(2-methylpropyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILES[H]/N=C/c1cc(NC(=O)C2=C(C)Nc3cc(C(=O)OCC)nn3C2CC(C)C)ccc1N
InChIInChI=1S/C22H28N6O3/c1-5-31-22(30)17-10-19-25-13(4)20(18(8-12(2)3)28(19)27-17)21(29)26-15-6-7-16(24)14(9-15)11-23/h6-7,9-12,18,23,25H,5,8,24H2,1-4H3,(H,26,29)/b23-11+
InChIKeyADJGRHUKCXSMKL-FOKLQQMPSA-N
XLogP3.57
TPSA135.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(isoquinolin-6-ylcarbamoyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 137277267
N-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 88885706
N-(4-amino-3-methanimidoylphenyl)-4-tert-butylbenzamide
CID 142973995
4-amino-N-(3,4-dichlorophenyl)-3-methanimidoylbenzamide
CID 129089974
ethyl 7-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-6-(thieno[3,2-c]pyridin-2-ylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 137277246
ethyl 2-[[1-(4-amino-3-methanimidoylanilino)cyclohexyl]methylamino]acetate
CID 143847601
ethyl 7-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 136775821
(3Z)-1-(4-amino-3-methanimidoylphenyl)-3-[amino-[6-(methylamino)-2-pyridinyl]methylidene]urea
CID 167446892
(7R)-2-ethylsulfanyl-5-methyl-N-(2-methylphenyl)-7-(2-methylpropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136762411
4-amino-N-(4-amino-3-methanimidoylphenyl)-2-benzylsulfanylbutanamide
CID 142270818
N-(4-amino-3-methanimidoylphenyl)-N',2-dimethylbenzenecarboximidamide;3-methylidenepentane
CID 167447359
ethyl 4-[(4-amino-3-methylbenzoyl)amino]benzoate
CID 28748768

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-amino-3-methanimidoylphenyl)carbamoyl]-5-methyl-7-(2-methylpropyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 6-[(4-amino-3-methanimidoylphenyl)carbamoyl]-5-methyl-7-(2-methylpropyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 142383111) is ethyl 6-[(4-amino-3-methanimidoylphenyl)carbamoyl]-5-methyl-7-(2-methylpropyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 6-[(4-amino-3-methanimidoylphenyl)carbamoyl]-5-methyl-7-(2-methylpropyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 6-[(4-amino-3-methanimidoylphenyl)carbamoyl]-5-methyl-7-(2-methylpropyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate is [H]/N=C/c1cc(NC(=O)C2=C(C)Nc3cc(C(=O)OCC)nn3C2CC(C)C)ccc1N.
What is the InChIKey of ethyl 6-[(4-amino-3-methanimidoylphenyl)carbamoyl]-5-methyl-7-(2-methylpropyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is ADJGRHUKCXSMKL-FOKLQQMPSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-5-31-22(30)17-10-19-25-13(4)20(18(8-12(2)3)28(19)27-17)21(29)26-15-6-7-16(24)14(9-15)11-23/h6-7,9-12,18,23,25H,5,8,24H2,1-4H3,(H,26,29)/b23-11+.
What are the key properties of ethyl 6-[(4-amino-3-methanimidoylphenyl)carbamoyl]-5-methyl-7-(2-methylpropyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
ethyl 6-[(4-amino-3-methanimidoylphenyl)carbamoyl]-5-methyl-7-(2-methylpropyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 424.51 g/mol, XLogP of 3.57, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-amino-3-methanimidoylphenyl)carbamoyl]-5-methyl-7-(2-methylpropyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 142383111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).