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

C27H27N5O2 — CID 123474604

IUPACN-[1-[3-(2-imidazol-1-ylethoxy)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(OCCn3ccnc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C27H27N5O2/c1-18-16-34-26-8-7-22(14-24(18)26)25-15-27(31-20(3)30-25)29-19(2)21-5-4-6-23(13-21)33-12-11-32-10-9-28-17-32/h4-10,13-17,19H,11-12H2,1-3H3,(H,29,30,31)
InChIKeyBRKFWPXZUMIRGQ-UHFFFAOYSA-N
MW453.55 g/mol
LogP5.96
Rot. Bonds8

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

N-[1-[3-(2-imidazol-1-ylethoxy)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (PubChem CID 123474604) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-[1-[3-(2-imidazol-1-ylethoxy)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[3-(2-imidazol-1-ylethoxy)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
PubChem CID123474604
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC NameN-[1-[3-(2-imidazol-1-ylethoxy)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(OCCn3ccnc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C27H27N5O2/c1-18-16-34-26-8-7-22(14-24(18)26)25-15-27(31-20(3)30-25)29-19(2)21-5-4-6-23(13-21)33-12-11-32-10-9-28-17-32/h4-10,13-17,19H,11-12H2,1-3H3,(H,29,30,31)
InChIKeyBRKFWPXZUMIRGQ-UHFFFAOYSA-N
XLogP5.96
TPSA78.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.55
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2-imidazol-1-ylethoxy)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The IUPAC name of N-[1-[3-(2-imidazol-1-ylethoxy)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (CID 123474604) is N-[1-[3-(2-imidazol-1-ylethoxy)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[1-[3-(2-imidazol-1-ylethoxy)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The canonical SMILES for N-[1-[3-(2-imidazol-1-ylethoxy)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is Cc1nc(NC(C)c2cccc(OCCn3ccnc3)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of N-[1-[3-(2-imidazol-1-ylethoxy)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The InChIKey is BRKFWPXZUMIRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-18-16-34-26-8-7-22(14-24(18)26)25-15-27(31-20(3)30-25)29-19(2)21-5-4-6-23(13-21)33-12-11-32-10-9-28-17-32/h4-10,13-17,19H,11-12H2,1-3H3,(H,29,30,31).
What are the key properties of N-[1-[3-(2-imidazol-1-ylethoxy)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
N-[1-[3-(2-imidazol-1-ylethoxy)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine has a molecular weight of 453.55 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(2-imidazol-1-ylethoxy)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 123474604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).