N-[1-(2-fluoro-3-methoxyphenyl)ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine

C23H22FN3O2 — CID 71465508

IUPACN-[1-(2-fluoro-3-methoxyphenyl)ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCOc1cccc(C(C)Nc2cc(-c3ccc4occ(C)c4c3)nc(C)n2)c1F
InChIInChI=1S/C23H22FN3O2/c1-13-12-29-20-9-8-16(10-18(13)20)19-11-22(27-15(3)26-19)25-14(2)17-6-5-7-21(28-4)23(17)24/h5-12,14H,1-4H3,(H,25,26,27)
InChIKeyHPXLJOVKQXNRQZ-UHFFFAOYSA-N
MW391.45 g/mol
LogP5.83
Rot. Bonds5

About N-[1-(2-fluoro-3-methoxyphenyl)ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine

N-[1-(2-fluoro-3-methoxyphenyl)ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (PubChem CID 71465508) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[1-(2-fluoro-3-methoxyphenyl)ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(2-fluoro-3-methoxyphenyl)ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
PubChem CID71465508
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC NameN-[1-(2-fluoro-3-methoxyphenyl)ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCOc1cccc(C(C)Nc2cc(-c3ccc4occ(C)c4c3)nc(C)n2)c1F
InChIInChI=1S/C23H22FN3O2/c1-13-12-29-20-9-8-16(10-18(13)20)19-11-22(27-15(3)26-19)25-14(2)17-6-5-7-21(28-4)23(17)24/h5-12,14H,1-4H3,(H,25,26,27)
InChIKeyHPXLJOVKQXNRQZ-UHFFFAOYSA-N
XLogP5.83
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.45
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluoro-3-methoxyphenyl)ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The IUPAC name of N-[1-(2-fluoro-3-methoxyphenyl)ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (CID 71465508) is N-[1-(2-fluoro-3-methoxyphenyl)ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[1-(2-fluoro-3-methoxyphenyl)ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The canonical SMILES for N-[1-(2-fluoro-3-methoxyphenyl)ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is COc1cccc(C(C)Nc2cc(-c3ccc4occ(C)c4c3)nc(C)n2)c1F.
What is the InChIKey of N-[1-(2-fluoro-3-methoxyphenyl)ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The InChIKey is HPXLJOVKQXNRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2/c1-13-12-29-20-9-8-16(10-18(13)20)19-11-22(27-15(3)26-19)25-14(2)17-6-5-7-21(28-4)23(17)24/h5-12,14H,1-4H3,(H,25,26,27).
What are the key properties of N-[1-(2-fluoro-3-methoxyphenyl)ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
N-[1-(2-fluoro-3-methoxyphenyl)ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine has a molecular weight of 391.45 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluoro-3-methoxyphenyl)ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 71465508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).