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

C21H17ClN4O2 — CID 58513530

IUPACmethyl 4-[2-amino-6-methyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-chlorobenzoate
SMILESCOC(=O)c1ccc(-c2nc(N)nc(C)c2C#Cc2ccc(C)nc2)cc1Cl
InChIInChI=1S/C21H17ClN4O2/c1-12-4-5-14(11-24-12)6-8-16-13(2)25-21(23)26-19(16)15-7-9-17(18(22)10-15)20(27)28-3/h4-5,7,9-11H,1-3H3,(H2,23,25,26)
InChIKeyWZZWOUFFIICNEN-UHFFFAOYSA-N
MW392.85 g/mol
LogP3.58
Rot. Bonds2

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

methyl 4-[2-amino-6-methyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-chlorobenzoate (PubChem CID 58513530) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is methyl 4-[2-amino-6-methyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-amino-6-methyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-chlorobenzoate
PubChem CID58513530
Molecular FormulaC21H17ClN4O2
Molecular Weight392.85 g/mol
Exact Mass392.10
IUPAC Namemethyl 4-[2-amino-6-methyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-chlorobenzoate
SMILESCOC(=O)c1ccc(-c2nc(N)nc(C)c2C#Cc2ccc(C)nc2)cc1Cl
InChIInChI=1S/C21H17ClN4O2/c1-12-4-5-14(11-24-12)6-8-16-13(2)25-21(23)26-19(16)15-7-9-17(18(22)10-15)20(27)28-3/h4-5,7,9-11H,1-3H3,(H2,23,25,26)
InChIKeyWZZWOUFFIICNEN-UHFFFAOYSA-N
XLogP3.58
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-6-methyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-chlorobenzoate?
The IUPAC name of methyl 4-[2-amino-6-methyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-chlorobenzoate (CID 58513530) is methyl 4-[2-amino-6-methyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-chlorobenzoate.
What is the SMILES notation for methyl 4-[2-amino-6-methyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-chlorobenzoate?
The canonical SMILES for methyl 4-[2-amino-6-methyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-chlorobenzoate is COC(=O)c1ccc(-c2nc(N)nc(C)c2C#Cc2ccc(C)nc2)cc1Cl.
What is the InChIKey of methyl 4-[2-amino-6-methyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-chlorobenzoate?
The InChIKey is WZZWOUFFIICNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2/c1-12-4-5-14(11-24-12)6-8-16-13(2)25-21(23)26-19(16)15-7-9-17(18(22)10-15)20(27)28-3/h4-5,7,9-11H,1-3H3,(H2,23,25,26).
What are the key properties of methyl 4-[2-amino-6-methyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-chlorobenzoate?
methyl 4-[2-amino-6-methyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-chlorobenzoate has a molecular weight of 392.85 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-amino-6-methyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-chlorobenzoate is sourced from PubChem (CID 58513530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).