4-N-(2-ethoxyphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine

C18H21N5OS — CID 19154246

IUPAC4-N-(2-ethoxyphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine
SMILESCCOc1ccccc1Nc1ncnc(NCCc2cccs2)c1N
InChIInChI=1S/C18H21N5OS/c1-2-24-15-8-4-3-7-14(15)23-18-16(19)17(21-12-22-18)20-10-9-13-6-5-11-25-13/h3-8,11-12H,2,9-10,19H2,1H3,(H2,20,21,22,23)
InChIKeyXILZPGFXHSRSTF-UHFFFAOYSA-N
MW355.47 g/mol
LogP3.92
Rot. Bonds8

About 4-N-(2-ethoxyphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine

4-N-(2-ethoxyphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine (PubChem CID 19154246) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 4-N-(2-ethoxyphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(2-ethoxyphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine
PubChem CID19154246
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name4-N-(2-ethoxyphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine
SMILESCCOc1ccccc1Nc1ncnc(NCCc2cccs2)c1N
InChIInChI=1S/C18H21N5OS/c1-2-24-15-8-4-3-7-14(15)23-18-16(19)17(21-12-22-18)20-10-9-13-6-5-11-25-13/h3-8,11-12H,2,9-10,19H2,1H3,(H2,20,21,22,23)
InChIKeyXILZPGFXHSRSTF-UHFFFAOYSA-N
XLogP3.92
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(2-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine
CID 19145262
4-N-(3-chloro-2-methylphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine
CID 22545506
4-N-(2-chloro-3-pyridinyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine
CID 19154358
4-N-(2-methoxyethyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine
CID 19150523
4-N-(4-ethylphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine
CID 22544441
6-naphthalen-1-yloxy-4-N-(2-thiophen-2-ylethyl)pyrimidine-4,5-diamine
CID 22541555
4-N-methyl-4-N-phenyl-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine
CID 19144572
4-N-(4-methoxyphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine
CID 19149188
4-N-tert-butyl-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine
CID 22540400
6-chloro-4-N-(2-thiophen-2-ylethyl)pyrimidine-4,5-diamine
CID 23477636
6-propan-2-yloxy-4-N-(2-thiophen-2-ylethyl)pyrimidine-4,5-diamine
CID 19152546
4-N-(6-methyl-2-pyridinyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine
CID 22542461

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-ethoxyphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(2-ethoxyphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine (CID 19154246) is 4-N-(2-ethoxyphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(2-ethoxyphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(2-ethoxyphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine is CCOc1ccccc1Nc1ncnc(NCCc2cccs2)c1N.
What is the InChIKey of 4-N-(2-ethoxyphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine?
The InChIKey is XILZPGFXHSRSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-2-24-15-8-4-3-7-14(15)23-18-16(19)17(21-12-22-18)20-10-9-13-6-5-11-25-13/h3-8,11-12H,2,9-10,19H2,1H3,(H2,20,21,22,23).
What are the key properties of 4-N-(2-ethoxyphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine?
4-N-(2-ethoxyphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine has a molecular weight of 355.47 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-ethoxyphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19154246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).