4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-thiophen-2-yl-1,3,5-triazine-2,4-diamine

C18H28N6O3S — CID 23787222

IUPAC4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-thiophen-2-yl-1,3,5-triazine-2,4-diamine
SMILESNCCOCCOCCNc1nc(NCC2CCCO2)nc(-c2cccs2)n1
InChIInChI=1S/C18H28N6O3S/c19-5-8-25-10-11-26-9-6-20-17-22-16(15-4-2-12-28-15)23-18(24-17)21-13-14-3-1-7-27-14/h2,4,12,14H,1,3,5-11,13,19H2,(H2,20,21,22,23,24)
InChIKeyAKMLMHILQURLHD-UHFFFAOYSA-N
MW408.53 g/mol
LogP1.59
Rot. Bonds13

About 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-thiophen-2-yl-1,3,5-triazine-2,4-diamine

4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-thiophen-2-yl-1,3,5-triazine-2,4-diamine (PubChem CID 23787222) has the molecular formula C18H28N6O3S and a molecular weight of 408.53 g/mol. Its IUPAC name is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-thiophen-2-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-thiophen-2-yl-1,3,5-triazine-2,4-diamine
PubChem CID23787222
Molecular FormulaC18H28N6O3S
Molecular Weight408.53 g/mol
Exact Mass408.19
IUPAC Name4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-thiophen-2-yl-1,3,5-triazine-2,4-diamine
SMILESNCCOCCOCCNc1nc(NCC2CCCO2)nc(-c2cccs2)n1
InChIInChI=1S/C18H28N6O3S/c19-5-8-25-10-11-26-9-6-20-17-22-16(15-4-2-12-28-15)23-18(24-17)21-13-14-3-1-7-27-14/h2,4,12,14H,1,3,5-11,13,19H2,(H2,20,21,22,23,24)
InChIKeyAKMLMHILQURLHD-UHFFFAOYSA-N
XLogP1.59
TPSA116.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine
CID 23984709
2-[2-[2-[[4-(4-methylphenyl)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylazanium chloride
CID 169001830
N-[[(2S)-oxolan-2-yl]methyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-amine
CID 6937978
N-(oxolan-2-ylmethyl)thiophen-2-amine
CID 3436457
4-N-(oxolan-2-ylmethyl)-2-N-propylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103324431
4,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-2-amine
CID 124585342
4,6-dimethyl-N-[2-(oxolan-2-ylmethoxy)ethyl]pyrimidin-2-amine
CID 133315058
4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-benzyl-6-phenyl-1,3,5-triazine-2,4-diamine
CID 23928705
2-(oxolan-2-ylmethoxy)-N-(thiophen-2-ylmethyl)ethanamine
CID 62572494
N-(oxolan-2-ylmethyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18102026
4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-cyclopentyl-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine
CID 23845134
2-N-(2-methoxyethyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112885846

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-thiophen-2-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-thiophen-2-yl-1,3,5-triazine-2,4-diamine (CID 23787222) is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-thiophen-2-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-thiophen-2-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-thiophen-2-yl-1,3,5-triazine-2,4-diamine is NCCOCCOCCNc1nc(NCC2CCCO2)nc(-c2cccs2)n1.
What is the InChIKey of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-thiophen-2-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is AKMLMHILQURLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O3S/c19-5-8-25-10-11-26-9-6-20-17-22-16(15-4-2-12-28-15)23-18(24-17)21-13-14-3-1-7-27-14/h2,4,12,14H,1,3,5-11,13,19H2,(H2,20,21,22,23,24).
What are the key properties of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-thiophen-2-yl-1,3,5-triazine-2,4-diamine?
4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-thiophen-2-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 408.53 g/mol, XLogP of 1.59, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-thiophen-2-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 23787222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).