6-(2-aminoethylamino)-3-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione

C22H27N5O3 — CID 25138121

IUPAC6-(2-aminoethylamino)-3-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione
SMILESCCc1ccc(Cn2c(=O)nc(NCCN)n(Cc3ccc(OC)cc3)c2=O)cc1
InChIInChI=1S/C22H27N5O3/c1-3-16-4-6-17(7-5-16)15-27-21(28)25-20(24-13-12-23)26(22(27)29)14-18-8-10-19(30-2)11-9-18/h4-11H,3,12-15,23H2,1-2H3,(H,24,25,28)
InChIKeySBCYNSAHFDNMMM-UHFFFAOYSA-N
MW409.49 g/mol
LogP1.44
Rot. Bonds9

About 6-(2-aminoethylamino)-3-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione

6-(2-aminoethylamino)-3-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione (PubChem CID 25138121) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 6-(2-aminoethylamino)-3-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name6-(2-aminoethylamino)-3-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione
PubChem CID25138121
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name6-(2-aminoethylamino)-3-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione
SMILESCCc1ccc(Cn2c(=O)nc(NCCN)n(Cc3ccc(OC)cc3)c2=O)cc1
InChIInChI=1S/C22H27N5O3/c1-3-16-4-6-17(7-5-16)15-27-21(28)25-20(24-13-12-23)26(22(27)29)14-18-8-10-19(30-2)11-9-18/h4-11H,3,12-15,23H2,1-2H3,(H,24,25,28)
InChIKeySBCYNSAHFDNMMM-UHFFFAOYSA-N
XLogP1.44
TPSA104.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethylamino)-3-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione?
The IUPAC name of 6-(2-aminoethylamino)-3-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione (CID 25138121) is 6-(2-aminoethylamino)-3-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 6-(2-aminoethylamino)-3-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 6-(2-aminoethylamino)-3-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione is CCc1ccc(Cn2c(=O)nc(NCCN)n(Cc3ccc(OC)cc3)c2=O)cc1.
What is the InChIKey of 6-(2-aminoethylamino)-3-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione?
The InChIKey is SBCYNSAHFDNMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-3-16-4-6-17(7-5-16)15-27-21(28)25-20(24-13-12-23)26(22(27)29)14-18-8-10-19(30-2)11-9-18/h4-11H,3,12-15,23H2,1-2H3,(H,24,25,28).
What are the key properties of 6-(2-aminoethylamino)-3-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione?
6-(2-aminoethylamino)-3-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione has a molecular weight of 409.49 g/mol, XLogP of 1.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethylamino)-3-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 25138121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).