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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-amino-5-bromo-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate
CID 59432116
methyl 6-amino-2-(2-fluoro-4-methylphenyl)-5-methoxypyrimidine-4-carboxylate
CID 90440255
methyl 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-(1-fluoroethenyl)pyrimidine-4-carboxylate
CID 59432106
methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate
CID 90440305
methyl 6-amino-2-(2-fluoro-4-formylphenyl)-5-methoxypyrimidine-4-carboxylate
CID 90409124
methyl 6-amino-2-(4-chloro-2,3-difluorophenyl)-5-(2-trimethylsilylethenyl)pyrimidine-4-carboxylate
CID 70497077
methyl 6-amino-2-(4-chloro-2-fluorophenyl)-5-(2-trimethylsilylethenyl)pyrimidine-4-carboxylate
CID 70497064
methyl 4-amino-6-(4-chloro-2-fluorophenyl)-3-methoxypyridine-2-carboxylate
CID 71150711
methyl 6-amino-2-(2-fluoro-3-methoxy-4-methylphenyl)-5-prop-1-ynylpyrimidine-4-carboxylate
CID 91375540
methyl 6-amino-2-[4-chloro-3-(difluoromethoxy)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate
CID 59432076
methyl 5-acetyl-6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]pyrimidine-4-carboxylate
CID 66778876
(4-chloro-2-methylphenyl)methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate
CID 146267426

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).