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

C26H23N3O2 — CID 123242362

IUPACN-[1-[3-(furan-3-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(-c3ccoc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C26H23N3O2/c1-16-14-31-25-8-7-21(12-23(16)25)24-13-26(29-18(3)28-24)27-17(2)19-5-4-6-20(11-19)22-9-10-30-15-22/h4-15,17H,1-3H3,(H,27,28,29)
InChIKeyZSMXKGYXVUCSNI-UHFFFAOYSA-N
MW409.49 g/mol
LogP6.94
Rot. Bonds5

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

N-[1-[3-(furan-3-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (PubChem CID 123242362) has the molecular formula C26H23N3O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[1-[3-(furan-3-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[3-(furan-3-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
PubChem CID123242362
Molecular FormulaC26H23N3O2
Molecular Weight409.49 g/mol
Exact Mass409.18
IUPAC NameN-[1-[3-(furan-3-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(-c3ccoc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C26H23N3O2/c1-16-14-31-25-8-7-21(12-23(16)25)24-13-26(29-18(3)28-24)27-17(2)19-5-4-6-20(11-19)22-9-10-30-15-22/h4-15,17H,1-3H3,(H,27,28,29)
InChIKeyZSMXKGYXVUCSNI-UHFFFAOYSA-N
XLogP6.94
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(furan-3-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The IUPAC name of N-[1-[3-(furan-3-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (CID 123242362) is N-[1-[3-(furan-3-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[1-[3-(furan-3-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The canonical SMILES for N-[1-[3-(furan-3-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is Cc1nc(NC(C)c2cccc(-c3ccoc3)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of N-[1-[3-(furan-3-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The InChIKey is ZSMXKGYXVUCSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2/c1-16-14-31-25-8-7-21(12-23(16)25)24-13-26(29-18(3)28-24)27-17(2)19-5-4-6-20(11-19)22-9-10-30-15-22/h4-15,17H,1-3H3,(H,27,28,29).
What are the key properties of N-[1-[3-(furan-3-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
N-[1-[3-(furan-3-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine has a molecular weight of 409.49 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(furan-3-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 123242362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).