ethyl 4-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate

C22H23N7O3 — CID 55755513

IUPACethyl 4-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)Cc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C22H23N7O3/c1-5-32-21(31)19-14(4)24-15-8-6-7-9-16(15)25-20(19)27-18(30)11-17-26-22-23-12(2)10-13(3)29(22)28-17/h6-10,24H,5,11H2,1-4H3,(H,25,27,30)
InChIKeyHDNBZUAXRBYMFV-UHFFFAOYSA-N
MW433.47 g/mol
LogP2.39
Rot. Bonds4

About ethyl 4-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate

ethyl 4-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate (PubChem CID 55755513) has the molecular formula C22H23N7O3 and a molecular weight of 433.47 g/mol. Its IUPAC name is ethyl 4-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
PubChem CID55755513
Molecular FormulaC22H23N7O3
Molecular Weight433.47 g/mol
Exact Mass433.19
IUPAC Nameethyl 4-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)Cc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C22H23N7O3/c1-5-32-21(31)19-14(4)24-15-8-6-7-9-16(15)25-20(19)27-18(30)11-17-26-22-23-12(2)10-13(3)29(22)28-17/h6-10,24H,5,11H2,1-4H3,(H,25,27,30)
InChIKeyHDNBZUAXRBYMFV-UHFFFAOYSA-N
XLogP2.39
TPSA122.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 4-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate (CID 55755513) is ethyl 4-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 4-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate is CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)Cc1nc2nc(C)cc(C)n2n1.
What is the InChIKey of ethyl 4-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
The InChIKey is HDNBZUAXRBYMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3/c1-5-32-21(31)19-14(4)24-15-8-6-7-9-16(15)25-20(19)27-18(30)11-17-26-22-23-12(2)10-13(3)29(22)28-17/h6-10,24H,5,11H2,1-4H3,(H,25,27,30).
What are the key properties of ethyl 4-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
ethyl 4-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate has a molecular weight of 433.47 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate is sourced from PubChem (CID 55755513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).