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

C20H16ClN5O2 — CID 58513409

IUPACmethyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoate
SMILESCOC(=O)c1ccc(-c2nc(N)nc(C)c2C#Cc2ccc(N)nc2)cc1Cl
InChIInChI=1S/C20H16ClN5O2/c1-11-14(6-3-12-4-8-17(22)24-10-12)18(26-20(23)25-11)13-5-7-15(16(21)9-13)19(27)28-2/h4-5,7-10H,1-2H3,(H2,22,24)(H2,23,25,26)
InChIKeyZHYCGPBBTUPEKY-UHFFFAOYSA-N
MW393.83 g/mol
LogP2.85
Rot. Bonds2

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

methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoate (PubChem CID 58513409) has the molecular formula C20H16ClN5O2 and a molecular weight of 393.83 g/mol. Its IUPAC name is methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoate
PubChem CID58513409
Molecular FormulaC20H16ClN5O2
Molecular Weight393.83 g/mol
Exact Mass393.10
IUPAC Namemethyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoate
SMILESCOC(=O)c1ccc(-c2nc(N)nc(C)c2C#Cc2ccc(N)nc2)cc1Cl
InChIInChI=1S/C20H16ClN5O2/c1-11-14(6-3-12-4-8-17(22)24-10-12)18(26-20(23)25-11)13-5-7-15(16(21)9-13)19(27)28-2/h4-5,7-10H,1-2H3,(H2,22,24)(H2,23,25,26)
InChIKeyZHYCGPBBTUPEKY-UHFFFAOYSA-N
XLogP2.85
TPSA117.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoate?
The IUPAC name of methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoate (CID 58513409) is methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoate.
What is the SMILES notation for methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoate?
The canonical SMILES for methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoate is COC(=O)c1ccc(-c2nc(N)nc(C)c2C#Cc2ccc(N)nc2)cc1Cl.
What is the InChIKey of methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoate?
The InChIKey is ZHYCGPBBTUPEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2/c1-11-14(6-3-12-4-8-17(22)24-10-12)18(26-20(23)25-11)13-5-7-15(16(21)9-13)19(27)28-2/h4-5,7-10H,1-2H3,(H2,22,24)(H2,23,25,26).
What are the key properties of methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoate?
methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoate has a molecular weight of 393.83 g/mol, XLogP of 2.85, 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]-2-chlorobenzoate is sourced from PubChem (CID 58513409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).