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

C20H15ClN4O2 — CID 58072999

IUPACmethyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoate
SMILESCOC(=O)c1ccc(-c2ncnc(C)c2C#Cc2ccc(N)nc2)cc1Cl
InChIInChI=1S/C20H15ClN4O2/c1-12-15(6-3-13-4-8-18(22)23-10-13)19(25-11-24-12)14-5-7-16(17(21)9-14)20(26)27-2/h4-5,7-11H,1-2H3,(H2,22,23)
InChIKeyBSAUTLKJOVZGRV-UHFFFAOYSA-N
MW378.82 g/mol
LogP3.27
Rot. Bonds2

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

methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoate (PubChem CID 58072999) has the molecular formula C20H15ClN4O2 and a molecular weight of 378.82 g/mol. Its IUPAC name is methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoate
PubChem CID58072999
Molecular FormulaC20H15ClN4O2
Molecular Weight378.82 g/mol
Exact Mass378.09
IUPAC Namemethyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoate
SMILESCOC(=O)c1ccc(-c2ncnc(C)c2C#Cc2ccc(N)nc2)cc1Cl
InChIInChI=1S/C20H15ClN4O2/c1-12-15(6-3-13-4-8-18(22)23-10-13)19(25-11-24-12)14-5-7-16(17(21)9-14)20(26)27-2/h4-5,7-11H,1-2H3,(H2,22,23)
InChIKeyBSAUTLKJOVZGRV-UHFFFAOYSA-N
XLogP3.27
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 53.27
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-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoate?
The IUPAC name of methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoate (CID 58072999) is methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoate.
What is the SMILES notation for methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoate?
The canonical SMILES for methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoate is COC(=O)c1ccc(-c2ncnc(C)c2C#Cc2ccc(N)nc2)cc1Cl.
What is the InChIKey of methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoate?
The InChIKey is BSAUTLKJOVZGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O2/c1-12-15(6-3-13-4-8-18(22)23-10-13)19(25-11-24-12)14-5-7-16(17(21)9-14)20(26)27-2/h4-5,7-11H,1-2H3,(H2,22,23).
What are the key properties of methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoate?
methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoate has a molecular weight of 378.82 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoate is sourced from PubChem (CID 58072999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).