[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate

C19H19N5O3 — CID 2094658

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)o1
InChIInChI=1S/C19H19N5O3/c1-12-5-3-4-6-15(12)21-19-23-16(22-18(20)24-19)11-26-17(25)10-9-14-8-7-13(2)27-14/h3-10H,11H2,1-2H3,(H3,20,21,22,23,24)/b10-9+
InChIKeyVXMOWLHLQLPKFH-MDZDMXLPSA-N
MW365.39 g/mol
LogP3.16
Rot. Bonds6

About [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate (PubChem CID 2094658) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate
PubChem CID2094658
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)o1
InChIInChI=1S/C19H19N5O3/c1-12-5-3-4-6-15(12)21-19-23-16(22-18(20)24-19)11-26-17(25)10-9-14-8-7-13(2)27-14/h3-10H,11H2,1-2H3,(H3,20,21,22,23,24)/b10-9+
InChIKeyVXMOWLHLQLPKFH-MDZDMXLPSA-N
XLogP3.16
TPSA116.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate (CID 2094658) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate is Cc1ccc(/C=C/C(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)o1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
The InChIKey is VXMOWLHLQLPKFH-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-12-5-3-4-6-15(12)21-19-23-16(22-18(20)24-19)11-26-17(25)10-9-14-8-7-13(2)27-14/h3-10H,11H2,1-2H3,(H3,20,21,22,23,24)/b10-9+.
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate has a molecular weight of 365.39 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate is sourced from PubChem (CID 2094658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).