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

C23H23N3O — CID 123797772

IUPAC2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[1-(3-methylphenyl)ethyl]pyrimidin-4-amine
SMILESCc1cccc(C(C)Nc2cc(-c3ccc4occ(C)c4c3)nc(C)n2)c1
InChIInChI=1S/C23H23N3O/c1-14-6-5-7-18(10-14)16(3)24-23-12-21(25-17(4)26-23)19-8-9-22-20(11-19)15(2)13-27-22/h5-13,16H,1-4H3,(H,24,25,26)
InChIKeyNEQPPQAZECJOCJ-UHFFFAOYSA-N
MW357.46 g/mol
LogP5.99
Rot. Bonds4

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

2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[1-(3-methylphenyl)ethyl]pyrimidin-4-amine (PubChem CID 123797772) has the molecular formula C23H23N3O and a molecular weight of 357.46 g/mol. Its IUPAC name is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[1-(3-methylphenyl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[1-(3-methylphenyl)ethyl]pyrimidin-4-amine
PubChem CID123797772
Molecular FormulaC23H23N3O
Molecular Weight357.46 g/mol
Exact Mass357.18
IUPAC Name2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[1-(3-methylphenyl)ethyl]pyrimidin-4-amine
SMILESCc1cccc(C(C)Nc2cc(-c3ccc4occ(C)c4c3)nc(C)n2)c1
InChIInChI=1S/C23H23N3O/c1-14-6-5-7-18(10-14)16(3)24-23-12-21(25-17(4)26-23)19-8-9-22-20(11-19)15(2)13-27-22/h5-13,16H,1-4H3,(H,24,25,26)
InChIKeyNEQPPQAZECJOCJ-UHFFFAOYSA-N
XLogP5.99
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.46
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[1-(3-methylphenyl)ethyl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[1-(3-methylphenyl)ethyl]pyrimidin-4-amine (CID 123797772) is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[1-(3-methylphenyl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[1-(3-methylphenyl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[1-(3-methylphenyl)ethyl]pyrimidin-4-amine is Cc1cccc(C(C)Nc2cc(-c3ccc4occ(C)c4c3)nc(C)n2)c1.
What is the InChIKey of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[1-(3-methylphenyl)ethyl]pyrimidin-4-amine?
The InChIKey is NEQPPQAZECJOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O/c1-14-6-5-7-18(10-14)16(3)24-23-12-21(25-17(4)26-23)19-8-9-22-20(11-19)15(2)13-27-22/h5-13,16H,1-4H3,(H,24,25,26).
What are the key properties of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[1-(3-methylphenyl)ethyl]pyrimidin-4-amine?
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[1-(3-methylphenyl)ethyl]pyrimidin-4-amine has a molecular weight of 357.46 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[1-(3-methylphenyl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 123797772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).