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

C18H17N5O3 — CID 2078934

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)/C=C/c2ccco2)n1
InChIInChI=1S/C18H17N5O3/c1-12-5-2-3-7-14(12)20-18-22-15(21-17(19)23-18)11-26-16(24)9-8-13-6-4-10-25-13/h2-10H,11H2,1H3,(H3,19,20,21,22,23)/b9-8+
InChIKeyAOZARHUTTHSMDU-CMDGGOBGSA-N
MW351.37 g/mol
LogP2.86
Rot. Bonds6

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

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 2078934) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID2078934
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)/C=C/c2ccco2)n1
InChIInChI=1S/C18H17N5O3/c1-12-5-2-3-7-14(12)20-18-22-15(21-17(19)23-18)11-26-16(24)9-8-13-6-4-10-25-13/h2-10H,11H2,1H3,(H3,19,20,21,22,23)/b9-8+
InChIKeyAOZARHUTTHSMDU-CMDGGOBGSA-N
XLogP2.86
TPSA116.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.86
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-(furan-2-yl)prop-2-enoate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate (CID 2078934) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(furan-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-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate is Cc1ccccc1Nc1nc(N)nc(COC(=O)/C=C/c2ccco2)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is AOZARHUTTHSMDU-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-12-5-2-3-7-14(12)20-18-22-15(21-17(19)23-18)11-26-16(24)9-8-13-6-4-10-25-13/h2-10H,11H2,1H3,(H3,19,20,21,22,23)/b9-8+.
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 351.37 g/mol, XLogP of 2.86, 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-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 2078934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).