methyl 6-amino-2-(7-chloro-1-benzofuran-4-yl)-5-methoxypyrimidine-4-carboxylate

C15H12ClN3O4 — CID 90451038

IUPACmethyl 6-amino-2-(7-chloro-1-benzofuran-4-yl)-5-methoxypyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c3occc23)nc(N)c1OC
InChIInChI=1S/C15H12ClN3O4/c1-21-12-10(15(20)22-2)18-14(19-13(12)17)8-3-4-9(16)11-7(8)5-6-23-11/h3-6H,1-2H3,(H2,17,18,19)
InChIKeyFECLPZSPHMJLAE-UHFFFAOYSA-N
MW333.73 g/mol
LogP2.92
Rot. Bonds3

About methyl 6-amino-2-(7-chloro-1-benzofuran-4-yl)-5-methoxypyrimidine-4-carboxylate

methyl 6-amino-2-(7-chloro-1-benzofuran-4-yl)-5-methoxypyrimidine-4-carboxylate (PubChem CID 90451038) has the molecular formula C15H12ClN3O4 and a molecular weight of 333.73 g/mol. Its IUPAC name is methyl 6-amino-2-(7-chloro-1-benzofuran-4-yl)-5-methoxypyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-2-(7-chloro-1-benzofuran-4-yl)-5-methoxypyrimidine-4-carboxylate
PubChem CID90451038
Molecular FormulaC15H12ClN3O4
Molecular Weight333.73 g/mol
Exact Mass333.05
IUPAC Namemethyl 6-amino-2-(7-chloro-1-benzofuran-4-yl)-5-methoxypyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c3occc23)nc(N)c1OC
InChIInChI=1S/C15H12ClN3O4/c1-21-12-10(15(20)22-2)18-14(19-13(12)17)8-3-4-9(16)11-7(8)5-6-23-11/h3-6H,1-2H3,(H2,17,18,19)
InChIKeyFECLPZSPHMJLAE-UHFFFAOYSA-N
XLogP2.92
TPSA100.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.73
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-(7-chloro-1-benzofuran-4-yl)-5-methoxypyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-2-(7-chloro-1-benzofuran-4-yl)-5-methoxypyrimidine-4-carboxylate (CID 90451038) is methyl 6-amino-2-(7-chloro-1-benzofuran-4-yl)-5-methoxypyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-2-(7-chloro-1-benzofuran-4-yl)-5-methoxypyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-2-(7-chloro-1-benzofuran-4-yl)-5-methoxypyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc(Cl)c3occc23)nc(N)c1OC.
What is the InChIKey of methyl 6-amino-2-(7-chloro-1-benzofuran-4-yl)-5-methoxypyrimidine-4-carboxylate?
The InChIKey is FECLPZSPHMJLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O4/c1-21-12-10(15(20)22-2)18-14(19-13(12)17)8-3-4-9(16)11-7(8)5-6-23-11/h3-6H,1-2H3,(H2,17,18,19).
What are the key properties of methyl 6-amino-2-(7-chloro-1-benzofuran-4-yl)-5-methoxypyrimidine-4-carboxylate?
methyl 6-amino-2-(7-chloro-1-benzofuran-4-yl)-5-methoxypyrimidine-4-carboxylate has a molecular weight of 333.73 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-(7-chloro-1-benzofuran-4-yl)-5-methoxypyrimidine-4-carboxylate is sourced from PubChem (CID 90451038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).