ethyl 2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate

C15H17N9O2 — CID 135372444

IUPACethyl 2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(c3ncc(N=[N+]=[N-])cn3)CC2)nc1
InChIInChI=1S/C15H17N9O2/c1-2-26-13(25)11-7-17-14(18-8-11)23-3-5-24(6-4-23)15-19-9-12(10-20-15)21-22-16/h7-10H,2-6H2,1H3
InChIKeyIIYPTZRQTIHALA-UHFFFAOYSA-N
MW355.36 g/mol
LogP1.71
Rot. Bonds5

About ethyl 2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate

ethyl 2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate (PubChem CID 135372444) has the molecular formula C15H17N9O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is ethyl 2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate
PubChem CID135372444
Molecular FormulaC15H17N9O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Nameethyl 2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(c3ncc(N=[N+]=[N-])cn3)CC2)nc1
InChIInChI=1S/C15H17N9O2/c1-2-26-13(25)11-7-17-14(18-8-11)23-3-5-24(6-4-23)15-19-9-12(10-20-15)21-22-16/h7-10H,2-6H2,1H3
InChIKeyIIYPTZRQTIHALA-UHFFFAOYSA-N
XLogP1.71
TPSA133.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze ethyl 2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[4-(methylamino)piperidin-1-yl]pyrimidine-5-carboxylate
CID 142804810
ethyl 2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxylate
CID 59556290
diethyl 5-azidobenzene-1,3-dicarboxylate
CID 21327938
methyl 3-[2-[[2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]propanoate
CID 135373122
1-(5-ethoxycarbonylpyrimidin-2-yl)azetidine-3-carboxylic acid
CID 176954225
ethyl 3-azido-5-chlorobenzoate
CID 150920068
ethyl 2-(3,3-dimethylpiperazin-1-yl)pyrimidine-5-carboxylate
CID 170606050
ethyl 2-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 135372335
ethyl 2-[4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 146223686
ethyl 2-[4-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 146223682
ethyl 2-(3-ethoxycarbonylpiperazin-1-yl)pyrimidine-5-carboxylate
CID 58844943
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate (CID 135372444) is ethyl 2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCN(c3ncc(N=[N+]=[N-])cn3)CC2)nc1.
What is the InChIKey of ethyl 2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate?
The InChIKey is IIYPTZRQTIHALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N9O2/c1-2-26-13(25)11-7-17-14(18-8-11)23-3-5-24(6-4-23)15-19-9-12(10-20-15)21-22-16/h7-10H,2-6H2,1H3.
What are the key properties of ethyl 2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate?
ethyl 2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 355.36 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 135372444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).