diethyl 2-[[4-[(7-amino-5-sulfanylidene-8H-pyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioate

C22H26N8O5S — CID 5475856

IUPACdiethyl 2-[[4-[(7-amino-5-sulfanylidene-8H-pyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)c1ccc(NCc2nnc3[nH]c(N)nc(=S)c3n2)cc1)C(=O)OCC
InChIInChI=1S/C22H26N8O5S/c1-3-34-16(31)10-9-14(21(33)35-4-2)25-19(32)12-5-7-13(8-6-12)24-11-15-26-17-18(30-29-15)27-22(23)28-20(17)36/h5-8,14,24H,3-4,9-11H2,1-2H3,(H,25,32)(H3,23,27,28,30,36)
InChIKeyDPOCESIOMQZZQS-UHFFFAOYSA-N
MW514.57 g/mol
LogP1.68
Rot. Bonds11

About diethyl 2-[[4-[(7-amino-5-sulfanylidene-8H-pyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioate

diethyl 2-[[4-[(7-amino-5-sulfanylidene-8H-pyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioate (PubChem CID 5475856) has the molecular formula C22H26N8O5S and a molecular weight of 514.57 g/mol. Its IUPAC name is diethyl 2-[[4-[(7-amino-5-sulfanylidene-8H-pyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-[(7-amino-5-sulfanylidene-8H-pyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioate
PubChem CID5475856
Molecular FormulaC22H26N8O5S
Molecular Weight514.57 g/mol
Exact Mass514.17
IUPAC Namediethyl 2-[[4-[(7-amino-5-sulfanylidene-8H-pyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)c1ccc(NCc2nnc3[nH]c(N)nc(=S)c3n2)cc1)C(=O)OCC
InChIInChI=1S/C22H26N8O5S/c1-3-34-16(31)10-9-14(21(33)35-4-2)25-19(32)12-5-7-13(8-6-12)24-11-15-26-17-18(30-29-15)27-22(23)28-20(17)36/h5-8,14,24H,3-4,9-11H2,1-2H3,(H,25,32)(H3,23,27,28,30,36)
InChIKeyDPOCESIOMQZZQS-UHFFFAOYSA-N
XLogP1.68
TPSA187.10 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.57
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze diethyl 2-[[4-[(7-amino-5-sulfanylidene-8H-pyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioate with MolForge

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Related Compounds

diethyl (2S)-2-[[4-[(7-amino-3,4,5,6,8,10,11,13-octazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-12-yl)methylamino]benzoyl]amino]pentanedioate
CID 131880141
diethyl 2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
CID 136609985
diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate
CID 12919922
diethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate
CID 71333622
diethyl (2S)-2-[[4-(prop-2-enylamino)benzoyl]amino]pentanedioate
CID 12919868
diethyl 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate
CID 135493745
diethyl (2S)-2-[[4-[(2,4-diamino-5-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate
CID 70354953
diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate
CID 3495215
diethyl (2S)-2-[[4-[(3-amino-2-sulfanylpropyl)amino]benzoyl]amino]pentanedioate
CID 10070216
diethyl (2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
CID 90672045
diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate
CID 13345227
ditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate
CID 67876922

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-[(7-amino-5-sulfanylidene-8H-pyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioate?
The IUPAC name of diethyl 2-[[4-[(7-amino-5-sulfanylidene-8H-pyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioate (CID 5475856) is diethyl 2-[[4-[(7-amino-5-sulfanylidene-8H-pyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioate.
What is the SMILES notation for diethyl 2-[[4-[(7-amino-5-sulfanylidene-8H-pyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioate?
The canonical SMILES for diethyl 2-[[4-[(7-amino-5-sulfanylidene-8H-pyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioate is CCOC(=O)CCC(NC(=O)c1ccc(NCc2nnc3[nH]c(N)nc(=S)c3n2)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-[(7-amino-5-sulfanylidene-8H-pyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioate?
The InChIKey is DPOCESIOMQZZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O5S/c1-3-34-16(31)10-9-14(21(33)35-4-2)25-19(32)12-5-7-13(8-6-12)24-11-15-26-17-18(30-29-15)27-22(23)28-20(17)36/h5-8,14,24H,3-4,9-11H2,1-2H3,(H,25,32)(H3,23,27,28,30,36).
What are the key properties of diethyl 2-[[4-[(7-amino-5-sulfanylidene-8H-pyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioate?
diethyl 2-[[4-[(7-amino-5-sulfanylidene-8H-pyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioate has a molecular weight of 514.57 g/mol, XLogP of 1.68, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-[(7-amino-5-sulfanylidene-8H-pyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 5475856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).