2-N-[2-(1-benzofuran-3-yl)ethyl]-4-N-[2-(1-methylindol-3-yl)ethyl]pyrimidine-2,4-diamine

C25H25N5O — CID 44528418

IUPAC2-N-[2-(1-benzofuran-3-yl)ethyl]-4-N-[2-(1-methylindol-3-yl)ethyl]pyrimidine-2,4-diamine
SMILESCn1cc(CCNc2ccnc(NCCc3coc4ccccc34)n2)c2ccccc21
InChIInChI=1S/C25H25N5O/c1-30-16-18(20-6-2-4-8-22(20)30)10-13-26-24-12-15-28-25(29-24)27-14-11-19-17-31-23-9-5-3-7-21(19)23/h2-9,12,15-17H,10-11,13-14H2,1H3,(H2,26,27,28,29)
InChIKeyZUNGFBGDLSZPLA-UHFFFAOYSA-N
MW411.51 g/mol
LogP5.02
Rot. Bonds8

About 2-N-[2-(1-benzofuran-3-yl)ethyl]-4-N-[2-(1-methylindol-3-yl)ethyl]pyrimidine-2,4-diamine

2-N-[2-(1-benzofuran-3-yl)ethyl]-4-N-[2-(1-methylindol-3-yl)ethyl]pyrimidine-2,4-diamine (PubChem CID 44528418) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-N-[2-(1-benzofuran-3-yl)ethyl]-4-N-[2-(1-methylindol-3-yl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(1-benzofuran-3-yl)ethyl]-4-N-[2-(1-methylindol-3-yl)ethyl]pyrimidine-2,4-diamine
PubChem CID44528418
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC Name2-N-[2-(1-benzofuran-3-yl)ethyl]-4-N-[2-(1-methylindol-3-yl)ethyl]pyrimidine-2,4-diamine
SMILESCn1cc(CCNc2ccnc(NCCc3coc4ccccc34)n2)c2ccccc21
InChIInChI=1S/C25H25N5O/c1-30-16-18(20-6-2-4-8-22(20)30)10-13-26-24-12-15-28-25(29-24)27-14-11-19-17-31-23-9-5-3-7-21(19)23/h2-9,12,15-17H,10-11,13-14H2,1H3,(H2,26,27,28,29)
InChIKeyZUNGFBGDLSZPLA-UHFFFAOYSA-N
XLogP5.02
TPSA67.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(1-benzofuran-3-yl)ethyl]-4-N-[2-(1-methylindol-3-yl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-(1-benzofuran-3-yl)ethyl]-4-N-[2-(1-methylindol-3-yl)ethyl]pyrimidine-2,4-diamine (CID 44528418) is 2-N-[2-(1-benzofuran-3-yl)ethyl]-4-N-[2-(1-methylindol-3-yl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(1-benzofuran-3-yl)ethyl]-4-N-[2-(1-methylindol-3-yl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-(1-benzofuran-3-yl)ethyl]-4-N-[2-(1-methylindol-3-yl)ethyl]pyrimidine-2,4-diamine is Cn1cc(CCNc2ccnc(NCCc3coc4ccccc34)n2)c2ccccc21.
What is the InChIKey of 2-N-[2-(1-benzofuran-3-yl)ethyl]-4-N-[2-(1-methylindol-3-yl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is ZUNGFBGDLSZPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O/c1-30-16-18(20-6-2-4-8-22(20)30)10-13-26-24-12-15-28-25(29-24)27-14-11-19-17-31-23-9-5-3-7-21(19)23/h2-9,12,15-17H,10-11,13-14H2,1H3,(H2,26,27,28,29).
What are the key properties of 2-N-[2-(1-benzofuran-3-yl)ethyl]-4-N-[2-(1-methylindol-3-yl)ethyl]pyrimidine-2,4-diamine?
2-N-[2-(1-benzofuran-3-yl)ethyl]-4-N-[2-(1-methylindol-3-yl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 411.51 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(1-benzofuran-3-yl)ethyl]-4-N-[2-(1-methylindol-3-yl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 44528418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).