6-N-[2-(1H-imidazol-5-yl)ethyl]-4-N-(4-phenoxyphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine

C23H26N8O — CID 44533918

IUPAC6-N-[2-(1H-imidazol-5-yl)ethyl]-4-N-(4-phenoxyphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine
SMILESCC(C)Nc1nc(NCCc2cnc[nH]2)nc(Nc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C23H26N8O/c1-16(2)27-22-29-21(25-13-12-18-14-24-15-26-18)30-23(31-22)28-17-8-10-20(11-9-17)32-19-6-4-3-5-7-19/h3-11,14-16H,12-13H2,1-2H3,(H,24,26)(H3,25,27,28,29,30,31)
InChIKeyPWQBUSPKYPTHME-UHFFFAOYSA-N
MW430.52 g/mol
LogP4.61
Rot. Bonds10

About 6-N-[2-(1H-imidazol-5-yl)ethyl]-4-N-(4-phenoxyphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine

6-N-[2-(1H-imidazol-5-yl)ethyl]-4-N-(4-phenoxyphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine (PubChem CID 44533918) has the molecular formula C23H26N8O and a molecular weight of 430.52 g/mol. Its IUPAC name is 6-N-[2-(1H-imidazol-5-yl)ethyl]-4-N-(4-phenoxyphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-[2-(1H-imidazol-5-yl)ethyl]-4-N-(4-phenoxyphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine
PubChem CID44533918
Molecular FormulaC23H26N8O
Molecular Weight430.52 g/mol
Exact Mass430.22
IUPAC Name6-N-[2-(1H-imidazol-5-yl)ethyl]-4-N-(4-phenoxyphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine
SMILESCC(C)Nc1nc(NCCc2cnc[nH]2)nc(Nc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C23H26N8O/c1-16(2)27-22-29-21(25-13-12-18-14-24-15-26-18)30-23(31-22)28-17-8-10-20(11-9-17)32-19-6-4-3-5-7-19/h3-11,14-16H,12-13H2,1-2H3,(H,24,26)(H3,25,27,28,29,30,31)
InChIKeyPWQBUSPKYPTHME-UHFFFAOYSA-N
XLogP4.61
TPSA112.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(1H-imidazol-5-yl)ethyl]-4-N-(4-phenoxyphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-[2-(1H-imidazol-5-yl)ethyl]-4-N-(4-phenoxyphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine (CID 44533918) is 6-N-[2-(1H-imidazol-5-yl)ethyl]-4-N-(4-phenoxyphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-[2-(1H-imidazol-5-yl)ethyl]-4-N-(4-phenoxyphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-[2-(1H-imidazol-5-yl)ethyl]-4-N-(4-phenoxyphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine is CC(C)Nc1nc(NCCc2cnc[nH]2)nc(Nc2ccc(Oc3ccccc3)cc2)n1.
What is the InChIKey of 6-N-[2-(1H-imidazol-5-yl)ethyl]-4-N-(4-phenoxyphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is PWQBUSPKYPTHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O/c1-16(2)27-22-29-21(25-13-12-18-14-24-15-26-18)30-23(31-22)28-17-8-10-20(11-9-17)32-19-6-4-3-5-7-19/h3-11,14-16H,12-13H2,1-2H3,(H,24,26)(H3,25,27,28,29,30,31).
What are the key properties of 6-N-[2-(1H-imidazol-5-yl)ethyl]-4-N-(4-phenoxyphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine?
6-N-[2-(1H-imidazol-5-yl)ethyl]-4-N-(4-phenoxyphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 430.52 g/mol, XLogP of 4.61, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-(1H-imidazol-5-yl)ethyl]-4-N-(4-phenoxyphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 44533918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).