methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate

C20H17N5O2 — CID 58513426

IUPACmethyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(N)nc(C)c2C#Cc2ccc(N)nc2)cc1
InChIInChI=1S/C20H17N5O2/c1-12-16(9-3-13-4-10-17(21)23-11-13)18(25-20(22)24-12)14-5-7-15(8-6-14)19(26)27-2/h4-8,10-11H,1-2H3,(H2,21,23)(H2,22,24,25)
InChIKeyOHGNRYDHDRZXQR-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.20
Rot. Bonds2

About methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate

methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate (PubChem CID 58513426) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate
PubChem CID58513426
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Namemethyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(N)nc(C)c2C#Cc2ccc(N)nc2)cc1
InChIInChI=1S/C20H17N5O2/c1-12-16(9-3-13-4-10-17(21)23-11-13)18(25-20(22)24-12)14-5-7-15(8-6-14)19(26)27-2/h4-8,10-11H,1-2H3,(H2,21,23)(H2,22,24,25)
InChIKeyOHGNRYDHDRZXQR-UHFFFAOYSA-N
XLogP2.20
TPSA117.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate 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-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate?
The IUPAC name of methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate (CID 58513426) is methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate is COC(=O)c1ccc(-c2nc(N)nc(C)c2C#Cc2ccc(N)nc2)cc1.
What is the InChIKey of methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate?
The InChIKey is OHGNRYDHDRZXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-12-16(9-3-13-4-10-17(21)23-11-13)18(25-20(22)24-12)14-5-7-15(8-6-14)19(26)27-2/h4-8,10-11H,1-2H3,(H2,21,23)(H2,22,24,25).
What are the key properties of methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate?
methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate has a molecular weight of 359.39 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate is sourced from PubChem (CID 58513426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).