(4-cyanophenyl)methyl 3-(4-amino-6-anilino-1,3,5-triazin-2-yl)propanoate

C20H18N6O2 — CID 8003590

IUPAC(4-cyanophenyl)methyl 3-(4-amino-6-anilino-1,3,5-triazin-2-yl)propanoate
SMILESN#Cc1ccc(COC(=O)CCc2nc(N)nc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C20H18N6O2/c21-12-14-6-8-15(9-7-14)13-28-18(27)11-10-17-24-19(22)26-20(25-17)23-16-4-2-1-3-5-16/h1-9H,10-11,13H2,(H3,22,23,24,25,26)
InChIKeyLJOJLDOAPQKRQY-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.75
Rot. Bonds7

About (4-cyanophenyl)methyl 3-(4-amino-6-anilino-1,3,5-triazin-2-yl)propanoate

(4-cyanophenyl)methyl 3-(4-amino-6-anilino-1,3,5-triazin-2-yl)propanoate (PubChem CID 8003590) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 3-(4-amino-6-anilino-1,3,5-triazin-2-yl)propanoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 3-(4-amino-6-anilino-1,3,5-triazin-2-yl)propanoate
PubChem CID8003590
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name(4-cyanophenyl)methyl 3-(4-amino-6-anilino-1,3,5-triazin-2-yl)propanoate
SMILESN#Cc1ccc(COC(=O)CCc2nc(N)nc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C20H18N6O2/c21-12-14-6-8-15(9-7-14)13-28-18(27)11-10-17-24-19(22)26-20(25-17)23-16-4-2-1-3-5-16/h1-9H,10-11,13H2,(H3,22,23,24,25,26)
InChIKeyLJOJLDOAPQKRQY-UHFFFAOYSA-N
XLogP2.75
TPSA126.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(4-cyanophenyl)methyl 3-phenoxypropanoate
CID 23856865
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(3,4-dichlorophenyl)acetate
CID 7593484
(4-cyanophenyl)methyl 3-quinolin-2-ylpropanoate
CID 46811628
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(4-chlorophenoxy)acetate
CID 7593564
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 28568700
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(4-ethoxyphenoxy)acetate
CID 7593801
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-cyanophenoxy)acetate
CID 4847727
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 31659870
(4-amino-6-anilino-1,3,5-triazin-2-yl)methanol
CID 117058513
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 28594490
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(2-fluorophenyl)sulfanylacetate
CID 7593898
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-benzamidopropanoate
CID 22108401

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 3-(4-amino-6-anilino-1,3,5-triazin-2-yl)propanoate?
The IUPAC name of (4-cyanophenyl)methyl 3-(4-amino-6-anilino-1,3,5-triazin-2-yl)propanoate (CID 8003590) is (4-cyanophenyl)methyl 3-(4-amino-6-anilino-1,3,5-triazin-2-yl)propanoate.
What is the SMILES notation for (4-cyanophenyl)methyl 3-(4-amino-6-anilino-1,3,5-triazin-2-yl)propanoate?
The canonical SMILES for (4-cyanophenyl)methyl 3-(4-amino-6-anilino-1,3,5-triazin-2-yl)propanoate is N#Cc1ccc(COC(=O)CCc2nc(N)nc(Nc3ccccc3)n2)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 3-(4-amino-6-anilino-1,3,5-triazin-2-yl)propanoate?
The InChIKey is LJOJLDOAPQKRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2/c21-12-14-6-8-15(9-7-14)13-28-18(27)11-10-17-24-19(22)26-20(25-17)23-16-4-2-1-3-5-16/h1-9H,10-11,13H2,(H3,22,23,24,25,26).
What are the key properties of (4-cyanophenyl)methyl 3-(4-amino-6-anilino-1,3,5-triazin-2-yl)propanoate?
(4-cyanophenyl)methyl 3-(4-amino-6-anilino-1,3,5-triazin-2-yl)propanoate has a molecular weight of 374.40 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 3-(4-amino-6-anilino-1,3,5-triazin-2-yl)propanoate is sourced from PubChem (CID 8003590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).