(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-oxo-4-phenylbutanoate

C20H19N5O3 — CID 7593819

IUPAC(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-oxo-4-phenylbutanoate
SMILESNc1nc(COC(=O)CCC(=O)c2ccccc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C20H19N5O3/c21-19-23-17(24-20(25-19)22-15-9-5-2-6-10-15)13-28-18(27)12-11-16(26)14-7-3-1-4-8-14/h1-10H,11-13H2,(H3,21,22,23,24,25)
InChIKeyAEDCTEIJXMYWMP-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.90
Rot. Bonds8

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

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-oxo-4-phenylbutanoate (PubChem CID 7593819) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-oxo-4-phenylbutanoate
PubChem CID7593819
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-oxo-4-phenylbutanoate
SMILESNc1nc(COC(=O)CCC(=O)c2ccccc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C20H19N5O3/c21-19-23-17(24-20(25-19)22-15-9-5-2-6-10-15)13-28-18(27)12-11-16(26)14-7-3-1-4-8-14/h1-10H,11-13H2,(H3,21,22,23,24,25)
InChIKeyAEDCTEIJXMYWMP-UHFFFAOYSA-N
XLogP2.90
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-oxo-4-phenylbutanoate?
The IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-oxo-4-phenylbutanoate (CID 7593819) is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-oxo-4-phenylbutanoate.
What is the SMILES notation for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-oxo-4-phenylbutanoate?
The canonical SMILES for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-oxo-4-phenylbutanoate is Nc1nc(COC(=O)CCC(=O)c2ccccc2)nc(Nc2ccccc2)n1.
What is the InChIKey of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-oxo-4-phenylbutanoate?
The InChIKey is AEDCTEIJXMYWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c21-19-23-17(24-20(25-19)22-15-9-5-2-6-10-15)13-28-18(27)12-11-16(26)14-7-3-1-4-8-14/h1-10H,11-13H2,(H3,21,22,23,24,25).
What are the key properties of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-oxo-4-phenylbutanoate?
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-oxo-4-phenylbutanoate has a molecular weight of 377.40 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-oxo-4-phenylbutanoate is sourced from PubChem (CID 7593819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).