methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-dichlorobenzoate

C21H16Cl2N4O2 — CID 58072695

IUPACmethyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-dichlorobenzoate
SMILESCCc1ncnc(-c2cc(Cl)c(C(=O)OC)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C21H16Cl2N4O2/c1-3-17-14(6-4-12-5-7-18(24)25-10-12)20(27-11-26-17)13-8-15(22)19(16(23)9-13)21(28)29-2/h5,7-11H,3H2,1-2H3,(H2,24,25)
InChIKeyHHFZYWLWDALZCY-UHFFFAOYSA-N
MW427.29 g/mol
LogP4.18
Rot. Bonds3

About methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-dichlorobenzoate

methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-dichlorobenzoate (PubChem CID 58072695) has the molecular formula C21H16Cl2N4O2 and a molecular weight of 427.29 g/mol. Its IUPAC name is methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-dichlorobenzoate.

Molecular Properties

Compound Namemethyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-dichlorobenzoate
PubChem CID58072695
Molecular FormulaC21H16Cl2N4O2
Molecular Weight427.29 g/mol
Exact Mass426.07
IUPAC Namemethyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-dichlorobenzoate
SMILESCCc1ncnc(-c2cc(Cl)c(C(=O)OC)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C21H16Cl2N4O2/c1-3-17-14(6-4-12-5-7-18(24)25-10-12)20(27-11-26-17)13-8-15(22)19(16(23)9-13)21(28)29-2/h5,7-11H,3H2,1-2H3,(H2,24,25)
InChIKeyHHFZYWLWDALZCY-UHFFFAOYSA-N
XLogP4.18
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 54.18
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-ethylpyrimidin-4-yl]-2,6-dichlorobenzoate?
The IUPAC name of methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-dichlorobenzoate (CID 58072695) is methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-dichlorobenzoate.
What is the SMILES notation for methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-dichlorobenzoate?
The canonical SMILES for methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-dichlorobenzoate is CCc1ncnc(-c2cc(Cl)c(C(=O)OC)c(Cl)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-dichlorobenzoate?
The InChIKey is HHFZYWLWDALZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O2/c1-3-17-14(6-4-12-5-7-18(24)25-10-12)20(27-11-26-17)13-8-15(22)19(16(23)9-13)21(28)29-2/h5,7-11H,3H2,1-2H3,(H2,24,25).
What are the key properties of methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-dichlorobenzoate?
methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-dichlorobenzoate has a molecular weight of 427.29 g/mol, XLogP of 4.18, 3 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-ethylpyrimidin-4-yl]-2,6-dichlorobenzoate is sourced from PubChem (CID 58072695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).