N-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethyl]-6-(4-methylthiophen-2-yl)pyrimidin-4-amine

C21H20ClN3O2S — CID 175793588

IUPACN-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethyl]-6-(4-methylthiophen-2-yl)pyrimidin-4-amine
SMILESCOc1cc(Cl)cc2c(CCNc3cc(-c4cc(C)cs4)ncn3)c(C)oc12
InChIInChI=1S/C21H20ClN3O2S/c1-12-6-19(28-10-12)17-9-20(25-11-24-17)23-5-4-15-13(2)27-21-16(15)7-14(22)8-18(21)26-3/h6-11H,4-5H2,1-3H3,(H,23,24,25)
InChIKeyQBBWLOBBVAGFIJ-UHFFFAOYSA-N
MW413.93 g/mol
LogP5.88
Rot. Bonds6

About N-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethyl]-6-(4-methylthiophen-2-yl)pyrimidin-4-amine

N-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethyl]-6-(4-methylthiophen-2-yl)pyrimidin-4-amine (PubChem CID 175793588) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is N-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethyl]-6-(4-methylthiophen-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethyl]-6-(4-methylthiophen-2-yl)pyrimidin-4-amine
PubChem CID175793588
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC NameN-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethyl]-6-(4-methylthiophen-2-yl)pyrimidin-4-amine
SMILESCOc1cc(Cl)cc2c(CCNc3cc(-c4cc(C)cs4)ncn3)c(C)oc12
InChIInChI=1S/C21H20ClN3O2S/c1-12-6-19(28-10-12)17-9-20(25-11-24-17)23-5-4-15-13(2)27-21-16(15)7-14(22)8-18(21)26-3/h6-11H,4-5H2,1-3H3,(H,23,24,25)
InChIKeyQBBWLOBBVAGFIJ-UHFFFAOYSA-N
XLogP5.88
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.93
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethyl]-6-(4-methylthiophen-2-yl)pyrimidin-4-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethyl]-6-(4-methylthiophen-2-yl)pyrimidin-4-amine?
The IUPAC name of N-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethyl]-6-(4-methylthiophen-2-yl)pyrimidin-4-amine (CID 175793588) is N-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethyl]-6-(4-methylthiophen-2-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethyl]-6-(4-methylthiophen-2-yl)pyrimidin-4-amine?
The canonical SMILES for N-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethyl]-6-(4-methylthiophen-2-yl)pyrimidin-4-amine is COc1cc(Cl)cc2c(CCNc3cc(-c4cc(C)cs4)ncn3)c(C)oc12.
What is the InChIKey of N-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethyl]-6-(4-methylthiophen-2-yl)pyrimidin-4-amine?
The InChIKey is QBBWLOBBVAGFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-12-6-19(28-10-12)17-9-20(25-11-24-17)23-5-4-15-13(2)27-21-16(15)7-14(22)8-18(21)26-3/h6-11H,4-5H2,1-3H3,(H,23,24,25).
What are the key properties of N-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethyl]-6-(4-methylthiophen-2-yl)pyrimidin-4-amine?
N-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethyl]-6-(4-methylthiophen-2-yl)pyrimidin-4-amine has a molecular weight of 413.93 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethyl]-6-(4-methylthiophen-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 175793588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).