2-N,4-N-bis(2,5-dimethoxyphenyl)-6-(4-ethylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine

C25H33N7O4 — CID 4899114

IUPAC2-N,4-N-bis(2,5-dimethoxyphenyl)-6-(4-ethylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCCN1CCN(c2nc(Nc3cc(OC)ccc3OC)nc(Nc3cc(OC)ccc3OC)n2)CC1
InChIInChI=1S/C25H33N7O4/c1-6-31-11-13-32(14-12-31)25-29-23(26-19-15-17(33-2)7-9-21(19)35-4)28-24(30-25)27-20-16-18(34-3)8-10-22(20)36-5/h7-10,15-16H,6,11-14H2,1-5H3,(H2,26,27,28,29,30)
InChIKeyVIUPGTYZTMXWQH-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.54
Rot. Bonds10

About 2-N,4-N-bis(2,5-dimethoxyphenyl)-6-(4-ethylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine

2-N,4-N-bis(2,5-dimethoxyphenyl)-6-(4-ethylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 4899114) has the molecular formula C25H33N7O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-N,4-N-bis(2,5-dimethoxyphenyl)-6-(4-ethylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis(2,5-dimethoxyphenyl)-6-(4-ethylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
PubChem CID4899114
Molecular FormulaC25H33N7O4
Molecular Weight495.58 g/mol
Exact Mass495.26
IUPAC Name2-N,4-N-bis(2,5-dimethoxyphenyl)-6-(4-ethylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCCN1CCN(c2nc(Nc3cc(OC)ccc3OC)nc(Nc3cc(OC)ccc3OC)n2)CC1
InChIInChI=1S/C25H33N7O4/c1-6-31-11-13-32(14-12-31)25-29-23(26-19-15-17(33-2)7-9-21(19)35-4)28-24(30-25)27-20-16-18(34-3)8-10-22(20)36-5/h7-10,15-16H,6,11-14H2,1-5H3,(H2,26,27,28,29,30)
InChIKeyVIUPGTYZTMXWQH-UHFFFAOYSA-N
XLogP3.54
TPSA106.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(2,5-dimethoxyphenyl)-6-(4-ethylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis(2,5-dimethoxyphenyl)-6-(4-ethylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine (CID 4899114) is 2-N,4-N-bis(2,5-dimethoxyphenyl)-6-(4-ethylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis(2,5-dimethoxyphenyl)-6-(4-ethylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis(2,5-dimethoxyphenyl)-6-(4-ethylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine is CCN1CCN(c2nc(Nc3cc(OC)ccc3OC)nc(Nc3cc(OC)ccc3OC)n2)CC1.
What is the InChIKey of 2-N,4-N-bis(2,5-dimethoxyphenyl)-6-(4-ethylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is VIUPGTYZTMXWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O4/c1-6-31-11-13-32(14-12-31)25-29-23(26-19-15-17(33-2)7-9-21(19)35-4)28-24(30-25)27-20-16-18(34-3)8-10-22(20)36-5/h7-10,15-16H,6,11-14H2,1-5H3,(H2,26,27,28,29,30).
What are the key properties of 2-N,4-N-bis(2,5-dimethoxyphenyl)-6-(4-ethylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine?
2-N,4-N-bis(2,5-dimethoxyphenyl)-6-(4-ethylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 495.58 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(2,5-dimethoxyphenyl)-6-(4-ethylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 4899114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).