methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazine-1-carboxylate

C19H22N6O2 — CID 53340937

IUPACmethyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCc1ncnc(N2CCN(C(=O)OC)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C19H22N6O2/c1-3-16-15(6-4-14-5-7-17(20)21-12-14)18(23-13-22-16)24-8-10-25(11-9-24)19(26)27-2/h5,7,12-13H,3,8-11H2,1-2H3,(H2,20,21)
InChIKeyICIFLXODBNVXAN-UHFFFAOYSA-N
MW366.43 g/mol
LogP1.30
Rot. Bonds2

About methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazine-1-carboxylate

methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 53340937) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID53340937
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Namemethyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCc1ncnc(N2CCN(C(=O)OC)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C19H22N6O2/c1-3-16-15(6-4-14-5-7-17(20)21-12-14)18(23-13-22-16)24-8-10-25(11-9-24)19(26)27-2/h5,7,12-13H,3,8-11H2,1-2H3,(H2,20,21)
InChIKeyICIFLXODBNVXAN-UHFFFAOYSA-N
XLogP1.30
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazine-1-carboxylate (CID 53340937) is methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazine-1-carboxylate is CCc1ncnc(N2CCN(C(=O)OC)CC2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is ICIFLXODBNVXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-3-16-15(6-4-14-5-7-17(20)21-12-14)18(23-13-22-16)24-8-10-25(11-9-24)19(26)27-2/h5,7,12-13H,3,8-11H2,1-2H3,(H2,20,21).
What are the key properties of methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazine-1-carboxylate?
methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 366.43 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 53340937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).