methyl 4-(2-aminopyrimidin-5-yl)-2-chlorobenzoate

C12H10ClN3O2 — CID 67223256

IUPACmethyl 4-(2-aminopyrimidin-5-yl)-2-chlorobenzoate
SMILESCOC(=O)c1ccc(-c2cnc(N)nc2)cc1Cl
InChIInChI=1S/C12H10ClN3O2/c1-18-11(17)9-3-2-7(4-10(9)13)8-5-15-12(14)16-6-8/h2-6H,1H3,(H2,14,15,16)
InChIKeyIRGIBIKJRYWNPM-UHFFFAOYSA-N
MW263.68 g/mol
LogP2.17
Rot. Bonds2

About methyl 4-(2-aminopyrimidin-5-yl)-2-chlorobenzoate

methyl 4-(2-aminopyrimidin-5-yl)-2-chlorobenzoate (PubChem CID 67223256) has the molecular formula C12H10ClN3O2 and a molecular weight of 263.68 g/mol. Its IUPAC name is methyl 4-(2-aminopyrimidin-5-yl)-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 4-(2-aminopyrimidin-5-yl)-2-chlorobenzoate
PubChem CID67223256
Molecular FormulaC12H10ClN3O2
Molecular Weight263.68 g/mol
Exact Mass263.05
IUPAC Namemethyl 4-(2-aminopyrimidin-5-yl)-2-chlorobenzoate
SMILESCOC(=O)c1ccc(-c2cnc(N)nc2)cc1Cl
InChIInChI=1S/C12H10ClN3O2/c1-18-11(17)9-3-2-7(4-10(9)13)8-5-15-12(14)16-6-8/h2-6H,1H3,(H2,14,15,16)
InChIKeyIRGIBIKJRYWNPM-UHFFFAOYSA-N
XLogP2.17
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-aminopyrimidin-5-yl)-2-chlorobenzoate?
The IUPAC name of methyl 4-(2-aminopyrimidin-5-yl)-2-chlorobenzoate (CID 67223256) is methyl 4-(2-aminopyrimidin-5-yl)-2-chlorobenzoate.
What is the SMILES notation for methyl 4-(2-aminopyrimidin-5-yl)-2-chlorobenzoate?
The canonical SMILES for methyl 4-(2-aminopyrimidin-5-yl)-2-chlorobenzoate is COC(=O)c1ccc(-c2cnc(N)nc2)cc1Cl.
What is the InChIKey of methyl 4-(2-aminopyrimidin-5-yl)-2-chlorobenzoate?
The InChIKey is IRGIBIKJRYWNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2/c1-18-11(17)9-3-2-7(4-10(9)13)8-5-15-12(14)16-6-8/h2-6H,1H3,(H2,14,15,16).
What are the key properties of methyl 4-(2-aminopyrimidin-5-yl)-2-chlorobenzoate?
methyl 4-(2-aminopyrimidin-5-yl)-2-chlorobenzoate has a molecular weight of 263.68 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-aminopyrimidin-5-yl)-2-chlorobenzoate is sourced from PubChem (CID 67223256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).